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Chemical structure of Inecalcitol

GC61948

Inecalcitol

Also known as trans-(1R,3R)-5-[(2E)-2-[(1R,3aR,7aR)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]cyclohexane-1,3-diol

Inecalcitol (TX 522), a unique vitamin D3 analog, is an orally active vitamin D receptor (VDR) agonist with a Kd of 0·53 nM· Inecalcitol can induce cell apoptosis and has potent anticancer activities

ChemicalCAS163217-09-2MW400.59FormulaC26H40O3
CAS number
163217-09-2
Molecular weight
400.59
Formula
C26H40O3
InChIKey
HHGRMHMXKPQNGF-WNSNRMDMSA-N
Catalogue number
GC61948
Brand
GLPBIO
Computed properties PubChem CID 6915835 · XLogP 4.4 · TPSA 60.7 Ų · H-bond donors 3
XLogP
4.4
TPSA
60.7 Ų
H-bond donors
3
H-bond acceptors
3
Rotatable bonds
4
Heavy atoms
29

SMILES C[C@H](CC#CC(C)(C)O)[C@H]1CC[C@H]\2[C@@]1(CCC/C2=C\C=C3C[C@H](C[C@@H](C3)O)O)C

Computed descriptors from PubChem (CID 6915835), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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