Chem
J-GLOBAL ID：200907088963842397   Nikkaji number：J1.252.244D

3β,7α,12β-Trihydroxy-5β-cholane-24-oic acid methyl ester

3β,7α,12β-トリヒドロキシ-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： C25H42O5
Molecular formula furigana： C25-H42-O5
Molecular weight： 422.606
InChI： InChI=1S/C25H42O5/c1-14(5-8-22(29)30-4)17-6-7-18-23-19(13-21(28)25(17,18)3)24(2)10-9-16(26)11-15(24)12-20(23)27/h14-21,23,26-28H,5-13H2,1-4H3/t14-,15+,16+,17-,18+,19+,20-,21-,23+,24+,25-/m1/s1
InChI key： DLYVTEULDNMQAR-HLFBMUMPSA-N
SMILES： COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C
Systematic name  (3)：
  • 3β,7α,12β-トリヒドロキシ-5β-コラン-24-酸メチル
  • メチル (4R)-4-[(1R,3aS,3bR,4R,5aS,7S,9aS,9bS,11R,11aR)-4,7,11-トリヒドロキシ-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,7S,9aS,9bS,11R,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate
Other name (1)：
  • 3β,7α,12β-Trihydroxy-5β-cholane-24-oic acid methyl ester
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