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Chemical structure of (1S)-Calcitriol

GC62730

(1S)-Calcitriol

Also known as cis-(1S,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

(1S)-Calcitriol (1α,25-Dihydroxy-3-epi-vitamin-D3) is a natural metabolite of 1α,25-dihydroxyvitamin D3 (1α,25(OH)2D3)

ChemicalCAS61476-45-7MW416.64FormulaC27H44O3
CAS number
61476-45-7
Molecular weight
416.64
Formula
C27H44O3
Solubility
DMSO ： 100 mg/mL (240·02 mM; Need ultrasonic)
InChIKey
GMRQFYUYWCNGIN-GNVXBELXSA-N
Catalogue number
GC62730
Brand
GLPBIO
Computed properties PubChem CID 5283736 · XLogP 5.1 · TPSA 60.7 Ų · H-bond donors 3
XLogP
5.1
TPSA
60.7 Ų
H-bond donors
3
H-bond acceptors
3
Rotatable bonds
6
Heavy atoms
30

SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](C[C@@H](C3=C)O)O)C

Computed descriptors from PubChem (CID 5283736), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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