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(9,11)ß-epoxide-16α,17α,21-trihydroxypregna-1,4-diene-3,20-dione, 21-acetate, 16,17-acetonide

UUID 0ec638cd-bc95-472c-b0e6-0033d9e67a9d
Flow Object IDfo-96e2933653132935
Source EF 3.1
Context Environmental → Air → Unknown
CAS Numbers 25092-32-4
EC Numbers 607-542-2
prefLabel
Language Value Provenance
en (9,11)ß-epoxide-16α,17α,21-trihydroxypregna-1,4-diene-3,20-dione, 21-acetate, 16,17-acetonide
altLabel ⓘ
Language Value Provenance
en (9β,11β,16α)-21-(Acetyloxy)-9,11-epoxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione
en 9β-Pregna-1,4-diene-3,20-dione, 9,11β-epoxy-16α,17,21-trihydroxy-, cyclic 16,17-acetal with acetone, acetate
en Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9,11-epoxy-16,17-[(1-methylethylidene)bis(oxy)]-, (9β,11β,16α)-
References
Shared Properties
Predicate Value
InChIKey QMZVJUWCRCSUBK-IMVJAPFGSA-N, QMZVJUWCRCSUBK-RMXKTAOTSA-N, QMZVJUWCRCSUBK-UHFFFAOYSA-N
InChI InChI=1S/C26H32O7/c1-14(27)30-13-19(29)26-20(31-22(2,3)33-26)11-18-17-7-6-15-10-16(28)8-9-23(15,4)25(17)21(32-25)12-24(18,26)5/h8-10,17-18,20-21H,6-7,11-13H2,1-5H3, InChI=1S/C26H32O7/c1-14(27)30-13-19(29)26-20(31-22(2,3)33-26)11-18-17-7-6-15-10-16(28)8-9-23(15,4)25(17)21(32-25)12-24(18,26)5/h8-10,17-18,20-21H,6-7,11-13H2,1-5H3/t17-,18-,20+,21-,23-,24-,25+,26+/m0/s1, InChI=1S/C26H32O7/c1-14(27)30-13-19(29)26-20(31-22(2,3)33-26)11-18-17-7-6-15-10-16(28)8-9-23(15,4)25(17)21(32-25)12-24(18,26)5/h8-10,17-18,20-21H,6-7,11-13H2,1-5H3/t17?,18-,20+,21-,23-,24-,25+,26+/m0/s1
IUPAC name [2-oxidanylidene-2-(5,8,8,21-tetramethyl-18-oxidanylidene-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-dien-6-yl)ethyl] ethanoate, [2-oxidanylidene-2-[(1S,3S,5S,6S,10R,12S,13S,21S)-5,8,8,21-tetramethyl-18-oxidanylidene-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-dien-6-yl]ethyl] ethanoate, [2-oxidanylidene-2-[(1S,3S,5S,6S,10R,12S,21S)-5,8,8,21-tetramethyl-18-oxidanylidene-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-dien-6-yl]ethyl] ethanoate, [2-oxo-2-(5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-dien-6-yl)ethyl] acetate, [2-oxo-2-[(1S,3S,5S,6S,10R,12S,13S,21S)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-dien-6-yl]ethyl] acetate, [2-oxo-2-[(1S,3S,5S,6S,10R,12S,21S)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-dien-6-yl]ethyl] acetate, acetic acid [2-keto-2-(18-keto-5,8,8,21-tetramethyl-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]heneicosa-16,19-dien-6-yl)ethyl] ester, acetic acid [2-keto-2-[(1S,3S,5S,6S,10R,12S,13S,21S)-18-keto-5,8,8,21-tetramethyl-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]heneicosa-16,19-dien-6-yl]ethyl] ester, acetic acid [2-keto-2-[(1S,3S,5S,6S,10R,12S,21S)-18-keto-5,8,8,21-tetramethyl-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]heneicosa-16,19-dien-6-yl]ethyl] ester, acetic acid [2-oxo-2-(5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]heneicosa-16,19-dien-6-yl)ethyl] ester, acetic acid [2-oxo-2-[(1S,3S,5S,6S,10R,12S,13S,21S)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]heneicosa-16,19-dien-6-yl]ethyl] ester, acetic acid [2-oxo-2-[(1S,3S,5S,6S,10R,12S,21S)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]heneicosa-16,19-dien-6-yl]ethyl] ester
Molecular formula C26H32O7
SMILES CC(=O)OCC(=O)C12C(CC3C1(CC4C5(C3CCC6=CC(=O)C=CC65C)O4)C)OC(O2)(C)C, CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@H]4[C@@]5(C3CCC6=CC(=O)C=C[C@@]65C)O4)C)OC(O2)(C)C, CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@H]4[C@@]5([C@H]3CCC6=CC(=O)C=C[C@@]65C)O4)C)OC(O2)(C)C

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 0ec638cd-bc95-472c-b0e6-0033d9e67a9d (9,11)ß-epoxide-16α,17α,21-trihydroxypregna-1,4-diene-3,20-dione, 21-acetate, 16,17-acetonide

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 (9,11)ß-epoxide-16α,17α,21-trihydroxypregna-1,4-diene-3,20-dione, 21-acetate, 16,17-acetonide Emissions/Emissions to air/Emissions to air, unspecified kg exactMatch —

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=(9,11)ß-epoxide-16α,17α,21-trihydroxypregna-1,4-diene-3,20-dione,21-acetate,16,17-acetonide||dimension=Environmental > media=Air > strata=Unknown; cas=25092-32-4; added Common Chemistry CAS names as altLabel: (9β,11β,16α)-21-(Acetyloxy)-9,11-epoxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione, 9β-Pregna-1,4-diene-3,20-dione, 9,11β-epoxy-16α,17,21-trihydroxy-, cyclic 16,17-acetal with acetone, acetate, Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9,11-epoxy-16,17-[(1-methylethylidene)bis(oxy)]-, (9β,11β,16α)-; object_uuid=fo-96e2933653132935
cas_match_labels 1 — consensus_match group_key=(9,11)ß-epoxide-16α,17α,21-trihydroxypregna-1,4-diene-3,20-dione,21-acetate,16,17-acetonide||dimension=Environmental > media=Air > strata=Unknown; group_sources=[]; cas_sources={'25092-32-4': []}; assigned CAS labels from group consensus; object_uuid=fo-96e2933653132935: {'25092-32-4': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaAir
strataUnknown

Consensus Changes

Field Old Value New Value Comment
altLabel None [{'@value': '(9β,11β,16α)-21-(Acetyloxy)-9,11-epoxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25092-32-4', 'https://commonchemistry.cas.org/detail?cas_rn=25092-32-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '9β-Pregna-1,4-diene-3,20-dione, 9,11β-epoxy-16α,17,21-trihydroxy-, cyclic 16,17-acetal with acetone, acetate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25092-32-4', 'https://commonchemistry.cas.org/detail?cas_rn=25092-32-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9,11-epoxy-16,17-[(1-methylethylidene)bis(oxy)]-, (9β,11β,16α)-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:25092-32-4', 'https://commonchemistry.cas.org/detail?cas_rn=25092-32-4'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=(9,11)ß-epoxide-16α,17α,21-trihydroxypregna-1,4-diene-3,20-dione,21-acetate,16,17-acetonide||dimension=Environmental > media=Air > strata=Unknown; cas=25092-32-4; added Common Chemistry CAS names as altLabel: (9β,11β,16α)-21-(Acetyloxy)-9,11-epoxy-16,17-[(1-methylethylidene)bis(oxy)]pregna-1,4-diene-3,20-dione, 9β-Pregna-1,4-diene-3,20-dione, 9,11β-epoxy-16α,17,21-trihydroxy-, cyclic 16,17-acetal with acetone, acetate, Pregna-1,4-diene-3,20-dione, 21-(acetyloxy)-9,11-epoxy-16,17-[(1-methylethylidene)bis(oxy)]-, (9β,11β,16α)-; object_uuid=fo-96e2933653132935
cas_match_labels None {'25092-32-4': 'exactMatch'} group_key=(9,11)ß-epoxide-16α,17α,21-trihydroxypregna-1,4-diene-3,20-dione,21-acetate,16,17-acetonide||dimension=Environmental > media=Air > strata=Unknown; group_sources=[]; cas_sources={'25092-32-4': []}; assigned CAS labels from group consensus; object_uuid=fo-96e2933653132935: {'25092-32-4': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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        "[2-oxidanylidene-2-(5,8,8,21-tetramethyl-18-oxidanylidene-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-dien-6-yl)ethyl] ethanoate",
        "[2-oxidanylidene-2-[(1S,3S,5S,6S,10R,12S,13S,21S)-5,8,8,21-tetramethyl-18-oxidanylidene-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-dien-6-yl]ethyl] ethanoate",
        "[2-oxidanylidene-2-[(1S,3S,5S,6S,10R,12S,21S)-5,8,8,21-tetramethyl-18-oxidanylidene-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-dien-6-yl]ethyl] ethanoate",
        "[2-oxo-2-(5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-dien-6-yl)ethyl] acetate",
        "[2-oxo-2-[(1S,3S,5S,6S,10R,12S,13S,21S)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-dien-6-yl]ethyl] acetate",
        "[2-oxo-2-[(1S,3S,5S,6S,10R,12S,21S)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]henicosa-16,19-dien-6-yl]ethyl] acetate",
        "acetic acid [2-keto-2-(18-keto-5,8,8,21-tetramethyl-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]heneicosa-16,19-dien-6-yl)ethyl] ester",
        "acetic acid [2-keto-2-[(1S,3S,5S,6S,10R,12S,13S,21S)-18-keto-5,8,8,21-tetramethyl-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]heneicosa-16,19-dien-6-yl]ethyl] ester",
        "acetic acid [2-keto-2-[(1S,3S,5S,6S,10R,12S,21S)-18-keto-5,8,8,21-tetramethyl-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]heneicosa-16,19-dien-6-yl]ethyl] ester",
        "acetic acid [2-oxo-2-(5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]heneicosa-16,19-dien-6-yl)ethyl] ester",
        "acetic acid [2-oxo-2-[(1S,3S,5S,6S,10R,12S,13S,21S)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]heneicosa-16,19-dien-6-yl]ethyl] ester",
        "acetic acid [2-oxo-2-[(1S,3S,5S,6S,10R,12S,21S)-5,8,8,21-tetramethyl-18-oxo-2,7,9-trioxahexacyclo[11.8.0.01,3.05,12.06,10.016,21]heneicosa-16,19-dien-6-yl]ethyl] ester"
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