Chem
J-GLOBAL ID：200907085707283900   Nikkaji number：J21.494I

3α,7α,12α-Triacetoxy-5β-cholan-24-oic acid methyl ester

3α,7α,12α-トリアセトキシ-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： C31H48O8
Molecular formula furigana： C31-H48-O8
Molecular weight： 548.717
InChI： InChI=1S/C31H48O8/c1-17(8-11-28(35)36-7)23-9-10-24-29-25(16-27(31(23,24)6)39-20(4)34)30(5)13-12-22(37-18(2)32)14-21(30)15-26(29)38-19(3)33/h17,21-27,29H,8-16H2,1-7H3/t17-,21+,22-,23-,24+,25+,26-,27+,29+,30+,31-/m1/s1
InChI key： VTBGQCBIQJMJJZ-UJDSTXMESA-N
SMILES： COC(=O)CC[C@@H](C)[C@H]1CC[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-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-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-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate
Other name (1)：
  • 3α,7α,12α-Triacetoxy-5β-cholan-24-oic acid methyl ester
CAS registry number： 6818-44-6
Regulation number (1)：
  • 7-(1)-338
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