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Chemical structure of CB1151

GC39133

CB1151

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

CB1151 is a 20-epi analogue of 1,25 dihydroxyvitamin D3 (VD) with potent anti-tumor effects· CB1151 inhibits MCF-7 cell growth with an IC50 value of 0·82 nM

ChemicalCAS182369-28-4MW446.66FormulaC28H46O4
CAS number
182369-28-4
Molecular weight
446.66
Formula
C28H46O4
Solubility
Soluble in DMSO
InChIKey
MJTTZPJXKAGWID-BSGGSXJLSA-N
Catalogue number
GC39133
Brand
GLPBIO
Computed properties PubChem CID 78357862 · XLogP 4.5 · TPSA 69.9 Ų · H-bond donors 3
XLogP
4.5
TPSA
69.9 Ų
H-bond donors
3
H-bond acceptors
4
Rotatable bonds
8
Heavy atoms
32

SMILES CCC(CC)(CCO[C@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)O

Computed descriptors from PubChem (CID 78357862), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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