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Chemical structure of 3-epi-Vitamin D3

GC66390

3-epi-Vitamin D3

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

3-epi-Vitamin D3 (Epicholecalciferol) (Compound 4), a Vitamin D3 analogue, is a Hedgehog pathway inhibitor with an IC50 of 39·2 μM measured in U87MG cells

ChemicalCAS57651-82-8MW384.64FormulaC27H44O
CAS number
57651-82-8
Molecular weight
384.64
Formula
C27H44O
InChIKey
QYSXJUFSXHHAJI-YHJXBONMSA-N
Catalogue number
GC66390
Brand
GLPBIO
Computed properties PubChem CID 5283710 · XLogP 7.9 · TPSA 20.2 Ų · H-bond donors 1
XLogP
7.9
TPSA
20.2 Ų
H-bond donors
1
H-bond acceptors
1
Rotatable bonds
6
Heavy atoms
28

SMILES C[C@H](CCCC(C)C)[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 5283710), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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