Chem
J-GLOBAL ID：200907095175782312   Nikkaji number：J1.175.738C

12α-(Chloromethylsulfonyloxy)-3-oxo-5β-cholan-24-oic acid methyl ester

12α-(クロロメチルスルホニルオキシ)-3-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： C26H41ClO6S
Molecular formula furigana： C26-H41-CL-O6-S
Molecular weight： 517.120
InChI： InChI=1S/C26H41ClO6S/c1-16(5-10-24(29)32-4)20-8-9-21-19-7-6-17-13-18(28)11-12-25(17,2)22(19)14-23(26(20,21)3)33-34(30,31)15-27/h16-17,19-23H,5-15H2,1-4H3/t16-,17-,19+,20-,21+,22+,23+,25+,26-/m1/s1
InChI key： ITXSWZHYNFOEFL-XHZPZIBWSA-N
SMILES： COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](OS(=O)(=O)CCl)[C@]12C
Systematic name  (3)：
  • 12α-(クロロメチルスルホニルオキシ)-3-オキソ-5β-コラン-24-酸メチル
  • メチル (4R)-4-[(1R,3aS,3bR,5aR,9aS,9bS,11S,11aR)-11-(クロロメタンスルホニルオキシ)-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,3bR,5aR,9aS,9bS,11S,11aR)-11-(chloromethanesulfonyloxy)-9a,11a-dimethyl-7-oxo-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate
Other name (1)：
  • 12α-(Chloromethylsulfonyloxy)-3-oxo-5β-cholan-24-oic acid methyl ester
Thsaurus map：
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