Chem
J-GLOBAL ID：200907079952950210   Nikkaji number：J21.484A

3β,7β-Dihydroxy-5β-cholan-24-oic acid methyl ester

3β,7β-ジヒドロキシ-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： C25H42O4
Molecular formula furigana： C25-H42-O4
Molecular weight： 406.607
InChI： InChI=1S/C25H42O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-21,23,26-27H,5-14H2,1-4H3/t15-,16+,17+,18-,19+,20+,21+,23+,24+,25-/m1/s1
InChI key： GRQROVWZGGDYSW-LWNNJCQBSA-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]3CC[C@]12C
Systematic name  (3)：
  • 3β,7β-ジヒドロキシ-5β-コラン-24-酸メチル
  • メチル (4R)-4-[(1R,3aS,3bR,4S,5aS,7S,9aS,9bS,11aR)-4,7-ジヒドロキシ-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,4S,5aS,7S,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate
Other name (1)：
  • 3β,7β-Dihydroxy-5β-cholan-24-oic acid methyl ester
CAS registry number： 73465-45-9
Regulation number (1)：
  • 7-(1)-322
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