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Chemical structure of Secalciferol

GC37614

Secalciferol

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

Secalciferol ((24R)-24,25-Dihydroxyvitamin D3) is the major active metabolite of Vitamin D

ChemicalCAS55721-11-4MW416.64FormulaC27H44O3
CAS number
55721-11-4
Molecular weight
416.64
Formula
C27H44O3
Solubility
DMSO ： 100 mg/mL (240·02 mM; Need ultrasonic); Ethanol ： 50 mg/mL (120·01 mM; Need ultrasonic)
InChIKey
FCKJYANJHNLEEP-XRWYNYHCSA-N
Catalogue number
GC37614
Brand
GLPBIO
Computed properties PubChem CID 5283748 · XLogP 5 · TPSA 60.7 Ų · H-bond donors 3
XLogP
5
TPSA
60.7 Ų
H-bond donors
3
H-bond acceptors
3
Rotatable bonds
6
Heavy atoms
30

SMILES C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C

Computed descriptors from PubChem (CID 5283748), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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