Chem
J-GLOBAL ID：200907026132409080   Nikkaji number：J2.672.681F

(14S)-2β-(3-Hydroxypropoxy)-1β,25-dihydroxycholecalciferol

(14S)-2β-(3-ヒドロキシプロポキシ)-1β,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： C30H50O5
Molecular formula furigana： C30-H50-O5
Molecular weight： 490.725
InChI： InChI=1S/C30H50O5/c1-20(9-6-15-29(3,4)34)24-13-14-25-22(10-7-16-30(24,25)5)11-12-23-19-26(32)28(27(33)21(23)2)35-18-8-17-31/h11-12,20,24-28,31-34H,2,6-10,13-19H2,1,3-5H3/b22-11+,23-12-/t20-,24-,25+,26-,27+,28-,30-/m1/s1
InChI key： FZEXGDDBXLBRTD-BVJXYISBSA-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](OCCCO)[C@@H](O)C3=C)/CCC[C@]12C
Systematic name  (3)：
  • (14S)-2β-(3-ヒドロキシプロポキシ)-1β,25-ジヒドロキシコレカルシフェロール
  • (1R,2R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-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-(3-ヒドロキシプロポキシ)-4-メチリデンシクロヘキサン-1,3-ジオール
  • (1R,2R,3S,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-2-(3-hydroxypropoxy)-4-methylidenecyclohexane-1,3-diol
Other name (1)：
  • (14S)-2β-(3-Hydroxypropoxy)-1β,25-dihydroxycholecalciferol
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