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Chemical structure of Isocucurbitacin B

GC39092

Isocucurbitacin B

Also known as [(E,6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl] acetate

Isocucurbitacin B is a potent cytotoxic compound isolated from Helicteres rswa L· (Sterculiaceae)· Isocucurbitacin B possesses anti-tumor acticity

ChemicalCAS17278-28-3MW558.7FormulaC32H46O8
CAS number
17278-28-3
Molecular weight
558.7
Formula
C32H46O8
Solubility
Soluble in DMSO
InChIKey
WTBZNVRBNJWSPF-DZEACCAPSA-N
Catalogue number
GC39092
Brand
GLPBIO
Computed properties PubChem CID 5352014 · XLogP 2.5 · TPSA 138 Ų · H-bond donors 3
XLogP
2.5
TPSA
138 Ų
H-bond donors
3
H-bond acceptors
8
Rotatable bonds
6
Heavy atoms
40

SMILES CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC(=O)[C@H](C4(C)C)O)C)C)C)O)O

Computed descriptors from PubChem (CID 5352014), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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