Chem
J-GLOBAL ID：200907004572766468   Nikkaji number：J145.186C

3-Oxochol-4-en-24-oic acid methyl ester

3-オキソコラ-4-エン-24-酸メチル
Substance type：
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula： C25H38O3
Molecular formula furigana： C25-H38-O3
Molecular weight： 386.576
InChI： InChI=1S/C25H38O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h15-16,19-22H,5-14H2,1-4H3/t16-,19+,20-,21+,22+,24+,25-/m1/s1
InChI key： WDIPFMUQXPGENA-RYVXGLMXSA-N
SMILES： COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Systematic name  (4)：
  • 3-オキソコラ-4-エン-24-酸メチル
  • 3α-オキソコラ-4-エン-24-酸メチル
  • メチル (4R)-4-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-ジメチル-7-オキソ-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-1-イル]ペンタノアート
  • methyl (4R)-4-[(1R,3aS,3bS,9aR,9bS,11aR)-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]pentanoate
Other name (2)：
  • 3-Oxochol-4-en-24-oic acid methyl ester
  • 3α-Oxochola-4-ene-24-oic acid methyl ester
CAS registry number： 1452-33-1
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