Chem
J-GLOBAL ID：200907012299001863   Nikkaji number：J2.466.669G

Cholesta-5-ene-3β-carboxylic acid 4-hydroxy-5-oxo-1,3,6-cycloheptatriene-1-yl ester

コレスタ-5-エン-3β-カルボン酸4-ヒドロキシ-5-オキソ-1,3,6-シクロヘプタトリエン-1-イル
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： C35H50O4
Molecular formula furigana： C35-H50-O4
Molecular weight： 534.781
InChI： InChI=1S/C35H50O4/c1-22(2)7-6-8-23(3)28-13-14-29-27-12-9-25-21-24(17-19-34(25,4)30(27)18-20-35(28,29)5)33(38)39-26-10-15-31(36)32(37)16-11-26/h9-11,15-16,22-24,27-30H,6-8,12-14,17-21H2,1-5H3,(H,36,37)/t23-,24+,27+,28-,29+,30+,34+,35-/m1/s1
InChI key： FBRCUSXPPNIYAM-XNDQNNGNSA-N
SMILES： CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)Oc1ccc(O)c(=O)cc1
Systematic name  (3)：
  • コレスタ-5-エン-3β-カルボン酸4-ヒドロキシ-5-オキソ-1,3,6-シクロヘプタトリエン-1-イル
  • 4-ヒドロキシ-5-オキソシクロヘプタ-1,3,6-トリエン-1-イル (1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-ジメチル-1-[(2R)-6-メチルヘプタン-2-イル]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-シクロペンタ[a]フェナントレン-7-カルボキシラート
  • 4-hydroxy-5-oxocyclohepta-1,3,6-trien-1-yl (1R,3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7-carboxylate
Other name (1)：
  • Cholesta-5-ene-3β-carboxylic acid 4-hydroxy-5-oxo-1,3,6-cycloheptatriene-1-yl ester
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