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Chemical structure of Atocalcitol

GC62083

Atocalcitol

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

Atocalcitol, a vitamin D3 analogue, is used in the study for psoriasis

ChemicalCAS302904-82-1MW494.71FormulaC32H46O4
CAS number
302904-82-1
Molecular weight
494.71
Formula
C32H46O4
Solubility
DMSO ： 25 mg/mL (50·53 mM; ultrasonic and warming and heat to 60°C)
InChIKey
CFIFSLBCJAXYTC-FJLAUVHZSA-N
Catalogue number
GC62083
Brand
GLPBIO
Computed properties PubChem CID 6445225 · XLogP 4.9 · TPSA 69.9 Ų · H-bond donors 3
XLogP
4.9
TPSA
69.9 Ų
H-bond donors
3
H-bond acceptors
4
Rotatable bonds
7
Heavy atoms
36

SMILES C[C@@H](COCC1=CC(=CC=C1)C(C)(C)O)[C@H]2CC[C@@H]\3[C@@]2(CCC/C3=C\C=C/4\C[C@H](C[C@@H](C4=C)O)O)C

Computed descriptors from PubChem (CID 6445225), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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