Chem
J-GLOBAL ID：200907068246548572   Nikkaji number：J2.054.494E

(1S,3R,5Z,7E,20R)-20-[(3R)-3,4-Dimethyl-1-pentenyl]-9,10-secopregna-5,7,10(19)-triene-1,3-diol

(1S,3R,5Z,7E,20R)-20-[(3R)-3,4-ジメチル-1-ペンテニル]-9,10-セコプレグナ-5,7,10(19)-トリエン-1,3-ジオール
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： C28H44O2
Molecular formula furigana： C28-H44-O2
Molecular weight： 412.658
InChI： InChI=1S/C28H44O2/c1-18(2)19(3)9-10-20(4)25-13-14-26-22(8-7-15-28(25,26)6)11-12-23-16-24(29)17-27(30)21(23)5/h9-12,18-20,24-27,29-30H,5,7-8,13-17H2,1-4,6H3/b10-9?,22-11+,23-12-/t19-,20+,24+,25+,26-,27-,28+/m0/s1
InChI key： HKXBNHCUPKIYDM-BOIZOPKESA-N
SMILES： CC(C)[C@@H](C)C=C[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)/CCC[C@]12C
Systematic name  (3)：
  • (1S,3R,5Z,7E,20R)-20-[(3R)-3,4-ジメチル-1-ペンテニル]-9,10-セコプレグナ-5,7,10(19)-トリエン-1,3-ジオール
  • (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,5R)-5,6-ジメチルヘプタ-3-エン-2-イル]-7a-メチル-オクタヒドロ-1H-インデン-4-イリデン]エチリデン}-4-メチリデンシクロヘキサン-1,3-ジオール
  • (1R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
Other name (1)：
  • (1S,3R,5Z,7E,20R)-20-[(3R)-3,4-Dimethyl-1-pentenyl]-9,10-secopregna-5,7,10(19)-triene-1,3-diol
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