Chem
J-GLOBAL ID：200907009805596292   Nikkaji number：J2.050.104I

7α,12α-Diacetoxy-5β-hydroxy-3-oxocholane-24-oic acid methyl ester

7α,12α-ジアセトキシ-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： C29H44O8
Molecular formula furigana： C29-H44-O8
Molecular weight： 520.663
InChI： InChI=1S/C29H44O8/c1-16(7-10-25(33)35-6)20-8-9-21-26-22(13-24(28(20,21)5)37-18(3)31)27(4)12-11-19(32)14-29(27,34)15-23(26)36-17(2)30/h16,20-24,26,34H,7-15H2,1-6H3/t16-,20-,21+,22+,23-,24+,26+,27-,28-,29-/m1/s1
InChI key： LUQURMWOJQOKRX-WIDAHXHISA-N
SMILES： COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](C[C@]4(O)CC(=O)CC[C@]4(C)[C@H]3C[C@H](OC(=O)C)[C@]12C)OC(=O)C
Systematic name  (3)：
  • 7α,12α-ジアセトキシ-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,4R,5aS,9aR,9bS,11S,11aR)-4,11-ビス(アセチルオキシ)-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,4R,5aS,9aR,9bS,11S,11aR)-4,11-bis(acetyloxy)-5a-hydroxy-9a,11a-dimethyl-7-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate
Other name (1)：
  • 7α,12α-Diacetoxy-5β-hydroxy-3-oxocholane-24-oic acid methyl ester
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