CHEBI:79769 - (17Z)-3,11-dioxopregna-4,17(20)-dien-21-oic acid methyl ester

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ChEBI Name (17Z)-3,11-dioxopregna-4,17(20)-dien-21-oic acid methyl ester
ChEBI ID CHEBI:79769
ChEBI ASCII Name (17Z)-3,11-dioxopregna-4,17(20)-dien-21-oic acid methyl ester
Definition A steroid ester that is methyl (17E)-pregna-4,17-dien-21-oate substituted by oxo groups at positions 3 and 11.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C22H28O4
Net Charge 0
Average Mass 356.45530
Monoisotopic Mass 356.19876
InChI InChI=1S/C22H28O4/c1-21-9-8-15(23)10-13(21)4-6-16-17-7-5-14(11-19(25)26-3)22(17,2)12-18(24)20(16)21/h10-11,16-17,20H,4-9,12H2,1-3H3/b14-11-/t16-,17-,20+,21-,22+/m0/s1
InChIKey MVLYYRYIEZOWIZ-FLMHVLNXSA-N
SMILES COC(=O)\C=C1\CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
ChEBI Ontology
Outgoing (17Z)-3,11-dioxopregna-4,17(20)-dien-21-oic acid methyl ester (CHEBI:79769) has parent hydride pregnane (CHEBI:8386)
(17Z)-3,11-dioxopregna-4,17(20)-dien-21-oic acid methyl ester (CHEBI:79769) is a 11-oxo steroid (CHEBI:47787)
(17Z)-3,11-dioxopregna-4,17(20)-dien-21-oic acid methyl ester (CHEBI:79769) is a 3-oxo-Δ4 steroid (CHEBI:47909)
(17Z)-3,11-dioxopregna-4,17(20)-dien-21-oic acid methyl ester (CHEBI:79769) is a methyl ester (CHEBI:25248)
(17Z)-3,11-dioxopregna-4,17(20)-dien-21-oic acid methyl ester (CHEBI:79769) is a steroid ester (CHEBI:47880)
IUPAC Name
methyl (17Z)-3,11-dioxopregna-4,17-dien-21-oate
Manual Xref Database
C15267 KEGG COMPOUND
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Registry Numbers Types Sources
1474-15-3 CAS Registry Number ChemIDplus
3224028 Reaxys Registry Number Reaxys
Last Modified
06 March 2015