Chem
J-GLOBAL ID：200907028170692227   Nikkaji number：J130.590E

3α,12α-Diacetoxy-5β-cholan-24-oic acid methyl ester

3α,12α-ジアセトキシ-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： C29H46O6
Molecular formula furigana： C29-H46-O6
Molecular weight： 490.681
InChI： InChI=1S/C29H46O6/c1-17(7-12-27(32)33-6)23-10-11-24-22-9-8-20-15-21(34-18(2)30)13-14-28(20,4)25(22)16-26(29(23,24)5)35-19(3)31/h17,20-26H,7-16H2,1-6H3/t17-,20-,21-,22+,23-,24+,25+,26+,28+,29-/m1/s1
InChI key： DESKMGPXRKEZPC-XEYIWHDDSA-N
SMILES： COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3C[C@H](OC(=O)C)[C@]12C)OC(=O)C
Systematic name  (4)：
  • 3α,12α-ジアセトキシ-5β-コラン-24-酸メチル
  • 3α,12α-ビス(アセチルオキシ)-5β-コラン-24-酸メチル
  • メチル (4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11S,11aR)-7,11-ビス(アセチルオキシ)-9a,11a-ジメチル-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,5aR,7R,9aS,9bS,11S,11aR)-7,11-bis(acetyloxy)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate
Other name (2)：
  • 3α,12α-Bis(acetyloxy)-5β-cholan-24-oic acid methyl ester
  • 3α,12α-Diacetoxy-5β-cholan-24-oic acid methyl ester
CAS registry number： 1181-44-8
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