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

ChEBI IDCHEBI:79769
ChEBI Name(17Z)-3,11-dioxopregna-4,17(20)-dien-21-oic acid methyl ester
Stars
ASCII Name(17Z)-3,11-dioxopregna-4,17(20)-dien-21-oic acid methyl ester
DefinitionA steroid ester that is methyl (17E)-pregna-4,17-dien-21-oate substituted by oxo groups at positions 3 and 11.
Last Modified6 March 2015
DownloadsMolfile
FormulaC22H28O4
Net Charge0
Average Mass356.462
Monoisotopic Mass356.19876
SMILES[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])C(=O)C[C@]1(C)/C(=C\C(=O)OC)CC[C@@]21[H]
InChIInChI=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
InChIKeyMVLYYRYIEZOWIZ-FLMHVLNXSA-N
ChEBI Ontology
Outgoing Relation(s)
(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 XrefsDatabases
C15267KEGG COMPOUND
Registry NumbersSources
Reaxys:3224028Reaxys
CAS:1474-15-3ChemIDplus