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Chemical structure of Desacetylcinobufotalin (Deacetylcinobufotalin)

GC34157

Desacetylcinobufotalin (Deacetylcinobufotalin)

Also known as 5-[(2S,4R,5R,6R,7R,11R,14S,16S)-5,14,16-trihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one

Desacetylcinobufotalin (Deacetylcinobufotalin) is a natural compound; apoptosis inducer and shows the marked inhibition effect to HepG2 cells and the IC50 value is 0·0279μmol/ml

ChemicalCAS4099-30-3MW416.51FormulaC24H32O6
CAS number
4099-30-3
Molecular weight
416.51
Formula
C24H32O6
Solubility
Soluble in DMSO
InChIKey
FRYICJTUIXEEGK-VGKSGQJVSA-N
Catalogue number
GC34157
Brand
GLPBIO
Computed properties PubChem CID 20047 · XLogP 1.5 · TPSA 99.5 Ų · H-bond donors 3
XLogP
1.5
TPSA
99.5 Ų
H-bond donors
3
H-bond acceptors
6
Rotatable bonds
1
Heavy atoms
30

SMILES C[C@]12CCC3C([C@@]14[C@H](O4)[C@@H]([C@@H]2C5=COC(=O)C=C5)O)CC[C@]6([C@@]3(CC[C@@H](C6)O)C)O

Computed descriptors from PubChem (CID 20047), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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