Methyl 3,7-diacetoxy-12-oxocholan-24-oate

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Methyl 3,7-diacetoxy-12-oxocholan-24-oate

UUID 7b1e4c82-2571-4a15-abb6-cb8fff551728

Deprecated yes

Replaced By 0e91ad99-642d-4b70-861e-1e6d457bf435

Flow Object ID fo-14ad42d92cf79bf4

Source EF 3.1

Context Environmental → Water → Unknown

CAS Numbers 28535-81-1

EC Numbers 249-070-6

prefLabel

Language	Value	Provenance
`en`	`Methyl 3,7-diacetoxy-12-oxocholan-24-oate`

altLabel ⓘ

Language	Value	Provenance
`en`	`3α,7α-Diacetoxy-12-oxo-5β-cholan-24-oic acid methyl ester`
`en`	`5β-Cholan-24-oic acid, 3α,7α-dihydroxy-12-oxo-, methyl ester, diacetate`
`en`	`5β-Cholanic acid, 3α,7α-dihydroxy-12-oxo-, methyl ester, diacetate`
`en`	`Cholan-24-oic acid, 3,7-bis(acetyloxy)-12-oxo-, methyl ester, (3α,5β,7α)-`
`en`	`Methyl (3α,5β,7α)-3,7-bis(acetyloxy)-12-oxocholan-24-oate`
`en`	`Methyl 3α,7α-diacetoxy-12-oxo-5β-cholan-24-oate`
`en`	`Methyl 3α,7α-diacetoxy-12-oxo-5β-cholanate`

References

Shared Properties

Predicate	Value
InChIKey	`GEPJGFUWAZWPFO-UHFFFAOYSA-N, GVIZCQOBODPSLY-UHFFFAOYSA-N, GVIZCQOBODPSLY-ZNYVGMLLSA-N`
InChI	`InChI=1S/C16H24O2/c1-4-15(5-2)12-17-16(6-3,18-13-15)14-10-8-7-9-11-14/h7-11H,4-6,12-13H2,1-3H3, InChI=1S/C29H44O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-24,27H,7-15H2,1-6H3, InChI=1S/C29H44O7/c1-16(7-10-26(33)34-6)21-8-9-22-27-23(15-25(32)29(21,22)5)28(4)12-11-20(35-17(2)30)13-19(28)14-24(27)36-18(3)31/h16,19-24,27H,7-15H2,1-6H3/t16-,19+,20-,21-,22+,23+,24-,27+,28+,29-/m1/s1`
IUPAC name	(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetoxy-12-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]valeric acid methyl ester, (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid methyl ester, 2,5,5-triethyl-2-phenyl-1,3-dioxane, 4-(3,7-diacetoxy-12-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)valeric acid methyl ester, 4-(3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid methyl ester, methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetoxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate, methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-12-oxidanylidene-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate, methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate, methyl 4-(3,7-diacetoxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate, methyl 4-(3,7-diacetyloxy-10,13-dimethyl-12-oxidanylidene-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate, methyl 4-(3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
Molecular formula	`C16H24O2, C29H44O7`
SMILES	`CC(CCC(=O)OC)C1CCC2C1(C(=O)CC3C2C(CC4C3(CCC(C4)OC(=O)C)C)OC(=O)C)C, CCC1(COC(OC1)(CC)C2=CC=CC=C2)CC, C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)OC(=O)C)C`

Source List References

List	Version	Source Flow UUID	Source Flow Name
EF	3.1	`7b1e4c82-2571-4a15-abb6-cb8fff551728`	methyl 3,7-diacetoxy-12-oxocholan-24-oate

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field	Change Count	Latest Time	Transformers	Latest Comment
`altLabel`	1	`—`	consensus_match	group_key=methyl3,7-diacetoxy-12-oxocholan-24-oate\|\|dimension=Environmental > media=Water > water_body=Unknown; cas=28535-81-1; added Common Chemistry CAS names as altLabel: 3α,7α-Diacetoxy-12-oxo-5β-cholan-24-oic acid methyl ester, 5β-Cholan-24-oic acid, 3α,7α-dihydroxy-12-oxo-, methyl ester, diacetate, 5β-Cholanic acid, 3α,7α-dihydroxy-12-oxo-, methyl ester, diacetate, Cholan-24-oic acid, 3,7-bis(acetyloxy)-12-oxo-, methyl ester, (3α,5β,7α)-, Methyl (3α,5β,7α)-3,7-bis(acetyloxy)-12-oxocholan-24-oate, Methyl 3α,7α-diacetoxy-12-oxo-5β-cholan-24-oate, Methyl 3α,7α-diacetoxy-12-oxo-5β-cholanate; object_uuid=fo-14ad42d92cf79bf4
`cas_match_labels`	1	`—`	consensus_match	group_key=methyl3,7-diacetoxy-12-oxocholan-24-oate\|\|dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory']; cas_sources={'28535-81-1': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-14ad42d92cf79bf4: {'28535-81-1': 'exactMatch'}

Context Attributes

Attribute	Value
dimension	Environmental
media	Water
water_body	Unknown

Consensus Changes

Field	Old Value	New Value	Comment
`altLabel`	`None`	[{'@value': '3α,7α-Diacetoxy-12-oxo-5β-cholan-24-oic acid methyl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:28535-81-1', 'https://commonchemistry.cas.org/detail?cas_rn=28535-81-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '5β-Cholan-24-oic acid, 3α,7α-dihydroxy-12-oxo-, methyl ester, diacetate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:28535-81-1', 'https://commonchemistry.cas.org/detail?cas_rn=28535-81-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '5β-Cholanic acid, 3α,7α-dihydroxy-12-oxo-, methyl ester, diacetate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:28535-81-1', 'https://commonchemistry.cas.org/detail?cas_rn=28535-81-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Cholan-24-oic acid, 3,7-bis(acetyloxy)-12-oxo-, methyl ester, (3α,5β,7α)-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:28535-81-1', 'https://commonchemistry.cas.org/detail?cas_rn=28535-81-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Methyl (3α,5β,7α)-3,7-bis(acetyloxy)-12-oxocholan-24-oate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:28535-81-1', 'https://commonchemistry.cas.org/detail?cas_rn=28535-81-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Methyl 3α,7α-diacetoxy-12-oxo-5β-cholan-24-oate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:28535-81-1', 'https://commonchemistry.cas.org/detail?cas_rn=28535-81-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Methyl 3α,7α-diacetoxy-12-oxo-5β-cholanate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:28535-81-1', 'https://commonchemistry.cas.org/detail?cas_rn=28535-81-1'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}]	group_key=methyl3,7-diacetoxy-12-oxocholan-24-oate\|\|dimension=Environmental > media=Water > water_body=Unknown; cas=28535-81-1; added Common Chemistry CAS names as altLabel: 3α,7α-Diacetoxy-12-oxo-5β-cholan-24-oic acid methyl ester, 5β-Cholan-24-oic acid, 3α,7α-dihydroxy-12-oxo-, methyl ester, diacetate, 5β-Cholanic acid, 3α,7α-dihydroxy-12-oxo-, methyl ester, diacetate, Cholan-24-oic acid, 3,7-bis(acetyloxy)-12-oxo-, methyl ester, (3α,5β,7α)-, Methyl (3α,5β,7α)-3,7-bis(acetyloxy)-12-oxocholan-24-oate, Methyl 3α,7α-diacetoxy-12-oxo-5β-cholan-24-oate, Methyl 3α,7α-diacetoxy-12-oxo-5β-cholanate; object_uuid=fo-14ad42d92cf79bf4
`cas_match_labels`	`None`	`{'28535-81-1': 'exactMatch'}`	group_key=methyl3,7-diacetoxy-12-oxocholan-24-oate\|\|dimension=Environmental > media=Water > water_body=Unknown; group_sources=['ec_inventory']; cas_sources={'28535-81-1': ['ec_inventory']}; assigned CAS labels from group consensus; object_uuid=fo-14ad42d92cf79bf4: {'28535-81-1': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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        "(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetoxy-12-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]valeric acid methyl ester",
        "(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid methyl ester",
        "2,5,5-triethyl-2-phenyl-1,3-dioxane",
        "4-(3,7-diacetoxy-12-keto-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)valeric acid methyl ester",
        "4-(3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoic acid methyl ester",
        "methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetoxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate",
        "methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-12-oxidanylidene-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate",
        "methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate",
        "methyl 4-(3,7-diacetoxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate",
        "methyl 4-(3,7-diacetyloxy-10,13-dimethyl-12-oxidanylidene-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate",
        "methyl 4-(3,7-diacetyloxy-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,9,11,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate"
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