Chem
J-GLOBAL ID：200907084551019313   Nikkaji number：J2.692.054J

(22S)-1α,25-Dihydroxy-2-methylene-22-butyl-19-norcholecalciferol

(22S)-1α,25-ジヒドロキシ-2-メチレン-22-ブチル-19-ノルコレカルシフェロール
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： C31H52O3
Molecular formula furigana： C31-H52-O3
Molecular weight： 472.754
InChI： InChI=1S/C31H52O3/c1-7-8-10-24(16-18-30(4,5)34)21(2)26-14-15-27-25(11-9-17-31(26,27)6)13-12-23-19-28(32)22(3)29(33)20-23/h12-13,21,24,26-29,32-34H,3,7-11,14-20H2,1-2,4-6H3/b25-13+/t21-,24+,26-,27+,28-,29-,31-/m1/s1
InChI key： RSXHMKSDJHHTDU-VWOHJUMJSA-N
SMILES： CCCC[C@@H](CCC(C)(C)O)[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@@H](O)C(=C)[C@H](O)C3)/CCC[C@]12C
Systematic name  (3)：
  • (22S)-1α,25-ジヒドロキシ-2-メチレン-22-ブチル-19-ノルコレカルシフェロール
  • (1R,3R)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3S)-3-ブチル-6-ヒドロキシ-6-メチルヘプタン-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}-2-メチリデンシクロヘキサン-1,3-ジオール
  • (1R,3R)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R,3S)-3-butyl-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-2-methylidenecyclohexane-1,3-diol
Other name (1)：
  • (22S)-1α,25-Dihydroxy-2-methylene-22-butyl-19-norcholecalciferol
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