Chem
J-GLOBAL ID：200907074911911780   Nikkaji number：J672.689E

Lithocholic acid acetate

リトコール酸アセタート
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： C26H42O4
Molecular formula furigana： C26-H42-O4
Molecular weight： 418.618
InChI： InChI=1S/C26H42O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h16,18-23H,5-15H2,1-4H3,(H,28,29)/t16-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
InChI key： FCQRLHQHKFKTQE-HCTDMSSWSA-N
SMILES： C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC(=O)C
Systematic name  (5)：
  • 3α-アセトキシ-5β-コラン-24-酸
  • 3α-アセトキシ-5β-コラン酸
  • リトコール酸アセタート
  • (4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-(アセチルオキシ)-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]ペンタン酸
  • (4R)-4-[(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-7-(acetyloxy)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
Other name (4)：
  • 3α-Acetoxy-5β-cholan-24-oic acid
  • 3α-Acetoxy-5β-cholanic acid
  • Lithocholic acid acetate
  • リトコール酸アセテート
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