Chem
J-GLOBAL ID：200907036638513816   Nikkaji number：J1.824.563I

(20S)-1α,25-Dihydroxy-2α-(hydroxymethyl)cholecalciferol

(20S)-1α,25-ジヒドロキシ-2α-(ヒドロキシメチル)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： C28H46O4
Molecular formula furigana： C28-H46-O4
Molecular weight： 446.672
InChI： InChI=1S/C28H46O4/c1-18(8-6-14-27(3,4)32)23-12-13-24-20(9-7-15-28(23,24)5)10-11-21-16-25(30)22(17-29)26(31)19(21)2/h10-11,18,22-26,29-32H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23+,24-,25+,26+,28+/m0/s1
InChI key： WHBBADNSHRCBQJ-OZQBFCPCSA-N
SMILES： C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@H]2/C(=C/C=C\3/C[C@@H](O)[C@H](CO)[C@H](O)C3=C)/CCC[C@]12C
Systematic name  (4)：
  • (14S,20S)-1α,25-ジヒドロキシ-2α-(ヒドロキシメチル)コレカルシフェロール
  • (20S)-1α,25-ジヒドロキシ-2α-(ヒドロキシメチル)コレカルシフェロール
  • (1R,2S,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2S)-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-(ヒドロキシメチル)-4-メチリデンシクロヘキサン-1,3-ジオール
  • (1R,2S,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-2-(hydroxymethyl)-4-methylidenecyclohexane-1,3-diol
Other name (2)：
  • (14S,20S)-1α,25-Dihydroxy-2α-(hydroxymethyl)cholecalciferol
  • (20S)-1α,25-Dihydroxy-2α-(hydroxymethyl)cholecalciferol
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