Chem
J-GLOBAL ID：200907016161936280   Nikkaji number：J2.490.757K

3α,7α,12α-Triacetoxy-15-oxo-5β-cholane-24-oic acid methyl ester

3α,7α,12α-トリアセトキシ-15-オキソ-5β-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： C31H46O9
Molecular formula furigana： C31-H46-O9
Molecular weight： 562.700
InChI： InChI=1S/C31H46O9/c1-16(8-9-27(36)37-7)22-14-24(35)29-28-23(15-26(31(22,29)6)40-19(4)34)30(5)11-10-21(38-17(2)32)12-20(30)13-25(28)39-18(3)33/h16,20-23,25-26,28-29H,8-15H2,1-7H3/t16-,20+,21-,22-,23+,25-,26+,28+,29+,30+,31+/m1/s1
InChI key： JFPBKAZVPNPEND-PYJUVIPYSA-N
SMILES： COC(=O)CC[C@@H](C)[C@H]1CC(=O)[C@H]2[C@@H]3[C@@H](C[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OC(=O)C)[C@]12C)OC(=O)C)OC(=O)C
Systematic name  (3)：
  • 3α,7α,12α-トリアセトキシ-15-オキソ-5β-コラン-24-酸メチル
  • メチル (4R)-4-[(1R,3aS,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-トリス(アセチルオキシ)-9a,11a-ジメチル-3-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,3bR,4R,5aS,7R,9aS,9bS,11S,11aR)-4,7,11-tris(acetyloxy)-9a,11a-dimethyl-3-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate
Other name (1)：
  • 3α,7α,12α-Triacetoxy-15-oxo-5β-cholane-24-oic acid methyl ester
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