Chem
J-GLOBAL ID：200907047258439380   Nikkaji number：J932.788F

3-Oxo-12α-acetoxychol-4-en-24-oic acid methyl ester

12α-アセトキシ-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： C27H40O5
Molecular formula furigana： C27-H40-O5
Molecular weight： 444.612
InChI： InChI=1S/C27H40O5/c1-16(6-11-25(30)31-5)21-9-10-22-20-8-7-18-14-19(29)12-13-26(18,3)23(20)15-24(27(21,22)4)32-17(2)28/h14,16,20-24H,6-13,15H2,1-5H3/t16-,20+,21-,22+,23+,24+,26+,27-/m1/s1
InChI key： SUISKBUAOOSHAW-YSGDSLCYSA-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]3C[C@H](OC(=O)C)[C@]12C
Systematic name  (4)：
  • 3-オキソ-12α-アセトキシコラ-4-エン-24-酸メチル
  • 12α-アセトキシ-3-オキソコラ-4-エン-24-酸メチル
  • メチル (4R)-4-[(1R,3aS,3bR,9aR,9bS,11S,11aR)-11-(アセチルオキシ)-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,3bR,9aR,9bS,11S,11aR)-11-(acetyloxy)-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-Oxo-12α-acetoxychol-4-en-24-oic acid methyl ester
  • 12α-Acetoxy-3-oxochola-4-ene-24-oic acid methyl ester
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