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Chemical structure of Calcipotriol

GC17682

Calcipotriol

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

Calcipotriol is a synthetic vitamin D3 analog with high affinity for vitamin D receptors

ChemicalCAS112965-21-6MW412.62FormulaC27H40O3
CAS number
112965-21-6
Molecular weight
412.62
Formula
C27H40O3
Solubility
≥ 16·7 mg/mL in DMSO, ≥ 87·6 mg/mL in EtOH with gentle warming
InChIKey
LWQQLNNNIPYSNX-UROSTWAQSA-N
Catalogue number
GC17682
Brand
GLPBIO
Computed properties PubChem CID 5288783 · XLogP 4.3 · TPSA 60.7 Ų · H-bond donors 3
XLogP
4.3
TPSA
60.7 Ų
H-bond donors
3
H-bond acceptors
3
Rotatable bonds
5
Heavy atoms
30

SMILES C[C@H](/C=C/[C@H](C1CC1)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 5288783), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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