Chem
J-GLOBAL ID：200907007180757540   Nikkaji number：J1.464.472E

(13S,14R,17S,20S)-1α,25-Dihydroxycholecalciferol

(13S,14R,17S,20S)-1α,25-ジヒドロキシ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： C27H44O3
Molecular formula furigana： C27-H44-O3
Molecular weight： 416.646
InChI： InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22+,23-,24+,25-,27-/m0/s1
InChI key： GMRQFYUYWCNGIN-ZNGKRLKKSA-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[C@H](O)C3=C)/CCC[C@@]12C
Systematic name  (3)：
  • (13S,14R,17S,20S)-1α,25-ジヒドロキシコレカルシフェロール
  • (1R,3S,5Z)-5-{2-[(1S,3aR,4E,7aS)-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}-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,3aR,4E,7aS)-1-[(2S)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
Other name (1)：
  • (13S,14R,17S,20S)-1α,25-Dihydroxycholecalciferol
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