Chem
J-GLOBAL ID：200907031433930439   Nikkaji number：J1.639.584F

3α,7α,12α-Triacetoxy-5-hydroxy-16-oxo-5β-cholane-24-oic acid methyl ester

3α,7α,12α-トリアセトキシ-5-ヒドロキシ-16-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： C31H46O10
Molecular formula furigana： C31-H46-O10
Molecular weight： 578.699
InChI： InChI=1S/C31H46O10/c1-16(8-9-26(36)38-7)28-23(35)12-22-27-21(13-25(30(22,28)6)41-19(4)34)29(5)11-10-20(39-17(2)32)14-31(29,37)15-24(27)40-18(3)33/h16,20-22,24-25,27-28,37H,8-15H2,1-7H3/t16-,20-,21+,22+,24-,25+,27-,28+,29-,30-,31-/m1/s1
InChI key： OMZIRZYUMXKDNC-ZDTSQJDXSA-N
SMILES： COC(=O)CC[C@@H](C)[C@H]1C(=O)C[C@H]2[C@@H]3[C@@H](C[C@]4(O)C[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-5-ヒドロキシ-16-オキソ-5β-コラン-24-酸メチル
  • メチル (4R)-4-[(1R,3aS,3bS,4R,5aR,7R,9aR,9bS,11S,11aS)-4,7,11-トリス(アセチルオキシ)-5a-ヒドロキシ-9a,11a-ジメチル-2-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,4R,5aR,7R,9aR,9bS,11S,11aS)-4,7,11-tris(acetyloxy)-5a-hydroxy-9a,11a-dimethyl-2-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate
Other name (1)：
  • 3α,7α,12α-Triacetoxy-5-hydroxy-16-oxo-5β-cholane-24-oic acid methyl ester
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