Chem
J-GLOBAL ID：200907008232006669   Nikkaji number：J596.935B

KH-1139

レキサカルシトール
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： C29H48O4
Molecular formula furigana： C29-H48-O4
Molecular weight： 460.699
InChI： InChI=1S/C29H48O4/c1-6-29(32,7-2)16-9-17-33-21(4)25-13-14-26-22(10-8-15-28(25,26)5)11-12-23-18-24(30)19-27(31)20(23)3/h11-12,21,24-27,30-32H,3,6-10,13-19H2,1-2,4-5H3/b22-11+,23-12-/t21-,24-,25-,26+,27+,28-/m1/s1
InChI key： KLZOTDOJMRMLDX-YBBVPDDNSA-N
SMILES： CCC(O)(CC)CCCO[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  (4)：
  • (5Z,7E,20R)-20-[(4-エチル-4-ヒドロキシヘキシル)オキシ]-9,10-セコプレグナ-5,7,10(19)-トリエン-1α,3β-ジオール
  • (5Z,7E,20R)-24-(2-エチル-2-ヒドロキシブチル)-22-オキサ-9,10-セココラ-5,7,10(19)-トリエン-1α,3β-ジオール
  • (1R,3S,5Z)-5-{2-[(1S,3aS,4E,7aS)-1-[(1R)-1-[(4-エチル-4-ヒドロキシヘキシル)オキシ]エチル]-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-[(1S,3aS,4E,7aS)-1-[(1R)-1-[(4-ethyl-4-hydroxyhexyl)oxy]ethyl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
Other name (7)：
  • レキサカルシトール
  • Lexacalcitol
  • (5Z,7E,20R)-20-[(4-Ethyl-4-hydroxyhexyl)oxy]-9,10-secopregna-5,7,10(19)-triene-1α,3β-diol
  • KH-1139
  • (5Z,7E,20R)-24-(2-Ethyl-2-hydroxybutyl)-22-oxa-9,10-secochola-5,7,10(19)-triene-1α,3β-diol
Show all
CAS registry number： 131875-08-6
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