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17-acetoxy-1,4,6-pregnatriene-3,20-dione

UUID 7bc3c50e-27ef-4c3b-824e-52381076a9cf
Flow Object IDfo-eec8669de5f69051
Source EF 3.1
Context Environmental → Ground → Agricultural
CAS Numbers 2668-75-9
EC Numbers 607-988-8
prefLabel
Language Value Provenance
en 17-acetoxy-1,4,6-pregnatriene-3,20-dione
altLabel
Language Value Provenance
en 17-(Acetyloxy)pregna-1,4,6-triene-3,20-dione
en 17-Hydroxypregna-1,4,6-triene-3,20-dione acetate
en 17α-Acetoxypregna-1,4,6-triene-3,20-dione
en Pregna-1,4,6-triene-3,20-dione, 17-(acetyloxy)-
en Pregna-1,4,6-triene-3,20-dione, 17-hydroxy-, acetate
References
Shared Properties
Predicate Value
InChIKey OKPMSNYTRLZMOM-RCBOBTHSSA-N, QXTWZEGENLVVRE-KOORYGTMSA-N, QXTWZEGENLVVRE-UHFFFAOYSA-N
InChI InChI=1S/2C23H28O4/c2*1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h2*5-7,10,13,18-20H,8-9,11-12H2,1-4H3/t2*18-,19+,20+,21+,22+,23+/m11/s1, InChI=1S/C23H28O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-7,10,13,18-20H,8-9,11-12H2,1-4H3, InChI=1S/C23H28O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h5-7,10,13,18-20H,8-9,11-12H2,1-4H3/t18-,19+,20+,21+,22+,23+/m1/s1
IUPAC name (17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl) acetate, (17-ethanoyl-10,13-dimethyl-3-oxidanylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl) ethanoate, [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate, [(8R,9S,10R,13S,14S,17R)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] ethanoate, acetic acid (17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl) ester, acetic acid (17-acetyl-3-keto-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl) ester, acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] ester, acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-3-keto-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] ester
Molecular formula C23H28O4, C46H56O8
SMILES CC(=O)C1(CCC2C1(CCC3C2C=CC4=CC(=O)C=CC34C)C)OC(=O)C, CC(=O)C1(CCC2C1(CCC3C2C=CC4=CC(=O)C=CC34C)C)OC(=O)C.CC(=O)C1(CCC2C1(CCC3C2C=CC4=CC(=O)C=CC34C)C)OC(=O)C, CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)C=C[C@]34C)C)OC(=O)C, CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)C=C[C@]34C)C)OC(=O)C.CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)C=C[C@]34C)C)OC(=O)C

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 7bc3c50e-27ef-4c3b-824e-52381076a9cf 17-acetoxy-1,4,6-pregnatriene-3,20-dione

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 17-acetoxy-1,4,6-pregnatriene-3,20-dione Emissions/Emissions to soil/Emissions to agricultural soil 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=17-acetoxy-1,4,6-pregnatriene-3,20-dione||dimension=Environmental > media=Air > indoor=Unknown; cas=2668-75-9; added Common Chemistry CAS names as altLabel: 17-(Acetyloxy)pregna-1,4,6-triene-3,20-dione, 17-Hydroxypregna-1,4,6-triene-3,20-dione acetate, 17α-Acetoxypregna-1,4,6-triene-3,20-dione, Pregna-1,4,6-triene-3,20-dione, 17-(acetyloxy)-, Pregna-1,4,6-triene-3,20-dione, 17-hydroxy-, acetate; object_uuid=fo-eec8669de5f69051
cas_match_labels 1 consensus_match group_key=17-acetoxy-1,4,6-pregnatriene-3,20-dione||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['pubchem']; cas_sources={'2668-75-9': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-eec8669de5f69051: {'2668-75-9': 'exactMatch'}

Context Attributes

AttributeValue
dimensionEnvironmental
mediaGround
geographyAgricultural

Consensus Changes

Field Old Value New Value Comment
altLabel None [{'@value': '17-(Acetyloxy)pregna-1,4,6-triene-3,20-dione', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2668-75-9', 'https://commonchemistry.cas.org/detail?cas_rn=2668-75-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '17-Hydroxypregna-1,4,6-triene-3,20-dione acetate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2668-75-9', 'https://commonchemistry.cas.org/detail?cas_rn=2668-75-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '17α-Acetoxypregna-1,4,6-triene-3,20-dione', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2668-75-9', 'https://commonchemistry.cas.org/detail?cas_rn=2668-75-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Pregna-1,4,6-triene-3,20-dione, 17-(acetyloxy)-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2668-75-9', 'https://commonchemistry.cas.org/detail?cas_rn=2668-75-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Pregna-1,4,6-triene-3,20-dione, 17-hydroxy-, acetate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:2668-75-9', 'https://commonchemistry.cas.org/detail?cas_rn=2668-75-9'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=17-acetoxy-1,4,6-pregnatriene-3,20-dione||dimension=Environmental > media=Air > indoor=Unknown; cas=2668-75-9; added Common Chemistry CAS names as altLabel: 17-(Acetyloxy)pregna-1,4,6-triene-3,20-dione, 17-Hydroxypregna-1,4,6-triene-3,20-dione acetate, 17α-Acetoxypregna-1,4,6-triene-3,20-dione, Pregna-1,4,6-triene-3,20-dione, 17-(acetyloxy)-, Pregna-1,4,6-triene-3,20-dione, 17-hydroxy-, acetate; object_uuid=fo-eec8669de5f69051
cas_match_labels None {'2668-75-9': 'exactMatch'} group_key=17-acetoxy-1,4,6-pregnatriene-3,20-dione||dimension=Environmental > media=Air > indoor=Unknown; group_sources=['pubchem']; cas_sources={'2668-75-9': ['pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-eec8669de5f69051: {'2668-75-9': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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        "(17-ethanoyl-10,13-dimethyl-3-oxidanylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl) ethanoate",
        "[(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] acetate",
        "[(8R,9S,10R,13S,14S,17R)-17-ethanoyl-10,13-dimethyl-3-oxidanylidene-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] ethanoate",
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        "acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] ester",
        "acetic acid [(8R,9S,10R,13S,14S,17R)-17-acetyl-3-keto-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl] ester"
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