Chem
J-GLOBAL ID：200907062861987294   Nikkaji number：J2.050.102B

5β-Hydroxy-3-oxocholane-24-oic acid methyl ester

5β-ヒドロキシ-3-オキソコラン-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： C25H40O4
Molecular formula furigana： C25-H40-O4
Molecular weight： 404.591
InChI： InChI=1S/C25H40O4/c1-16(5-8-22(27)29-4)19-6-7-20-18-10-14-25(28)15-17(26)9-13-24(25,3)21(18)11-12-23(19,20)2/h16,18-21,28H,5-15H2,1-4H3/t16-,18+,19-,20+,21+,23-,24-,25+/m1/s1
InChI key： QLWBHSKDOLBALQ-KMGSALQOSA-N
SMILES： COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@]4(O)CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
Systematic name  (3)：
  • 5β-ヒドロキシ-3-オキソコラン-24-酸メチル
  • メチル (4R)-4-[(1R,3aS,3bS,5aS,9aR,9bS,11aR)-5a-ヒドロキシ-9a,11a-ジメチル-7-オキソ-ヘキサデカヒドロ-1H-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,5aS,9aR,9bS,11aR)-5a-hydroxy-9a,11a-dimethyl-7-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate
Other name (1)：
  • 5β-Hydroxy-3-oxocholane-24-oic acid methyl ester
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