Name: Impurity B of Calcitriol
Rating: 5 (10 reviews)

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HIT ID:HIT212671498
Cas No:66791-71-7
常用名:Impurity B of Calcitriol
别名:1β,25-Dihydroxyvitamin-D3, 1-Epicalcitriol
别名:1β,25-Dihydroxyvitamin-D3, 1-Epicalcitriol
IUPAC:(1R,3R,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
IUPAC:(1R,3R,5Z)-5-{2-[(1R,3aS,4E,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylidenecyclohexane-1,3-diol
InChI key:GMRQFYUYWCNGIN-PEJFXWBPSA-N

分子式:C27H44O3
分子量:416.646
氢键供体数 (HBD):3
氢键受体数 (HBA):3
LogP:4.350741
SMILES:[H][C@@]12CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]1(C)CCC\C2=C/C=C1/C[C@@H](O)C[C@@H](O)C1=C
SMILES:[H][C@@]12CC[C@H]([C@H](C)CCCC(C)(C)O)[C@@]1(C)CCC\C2=C/C=C1/C[C@@H](O)C[C@@H](O)C1=C

Impurity B of Calcitriol is an impurity of Calcitriol. Calcitriol is the hormonally active form of vitamin D, Calcitriol is the active metabolite of vitamin D3 that activates the vitamin D receptor (VDR).

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