Chem
J-GLOBAL ID：200907033972017979   Nikkaji number：J2.050.106E

(20S)-7α,12α-Diacetoxy-20-hydroxy-3-oxochola-4-ene-24-oic acid 24,20-lactone

(20S)-7α,12α-ジアセトキシ-20-ヒドロキシ-3-オキソコラ-4-エン-24-酸24,20-ラクトン
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： C28H38O7
Molecular formula furigana： C28-H38-O7
Molecular weight： 486.605
InChI： InChI=1S/C28H38O7/c1-15(29)33-21-13-17-12-18(31)8-10-26(17,3)20-14-23(34-16(2)30)28(5)19(25(20)21)6-7-22(28)27(4)11-9-24(32)35-27/h12,19-23,25H,6-11,13-14H2,1-5H3/t19-,20-,21+,22+,23-,25-,26-,27-,28-/m0/s1
InChI key： JMUBSGCOHIZWEF-TZHGQJLCSA-N
SMILES： CC(=O)O[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2C[C@H](OC(=O)C)[C@@]3(C)[C@@H](CC[C@@H]3[C@]3(C)CCC(=O)O3)[C@H]12
Systematic name  (3)：
  • (20S)-7α,12α-ジアセトキシ-20-ヒドロキシ-3-オキソコラ-4-エン-24-酸24,20-ラクトン
  • (1S,3aS,3bR,4R,9aR,9bS,11S,11aS)-4-(アセチルオキシ)-9a,11a-ジメチル-1-[(2S)-2-メチル-5-オキソオキソラン-2-イル]-7-オキソ-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-11-イル アセタート
  • (1S,3aS,3bR,4R,9aR,9bS,11S,11aS)-4-(acetyloxy)-9a,11a-dimethyl-1-[(2S)-2-methyl-5-oxooxolan-2-yl]-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-11-yl acetate
Other name (1)：
  • (20S)-7α,12α-Diacetoxy-20-hydroxy-3-oxochola-4-ene-24-oic acid 24,20-lactone
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