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Chemical structure of Waltonitone

GC26046

Waltonitone

Also known as (4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6b,11,12,14b-heptamethyl-1,2,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydropicen-3-one

Waltonitone, an ursane-type pentacyclic triterpene extracted from Gentiana waltonii Burkill, exerts anti-tumor effect

ChemicalCAS1252676-55-3MW440.7FormulaC30H48O2
CAS number
1252676-55-3
Molecular weight
440.7
Formula
C30H48O2
Solubility
DMSO： 15 mg/mL (34·04 mM);;
InChIKey
AGROEMJMHCZRDH-XLBYEEBTSA-N
Catalogue number
GC26046
Brand
GLPBIO
Computed properties PubChem CID 71466709 · XLogP 7.1 · TPSA 37.3 Ų · H-bond donors 1
XLogP
7.1
TPSA
37.3 Ų
H-bond donors
1
H-bond acceptors
2
Rotatable bonds
1
Heavy atoms
32

SMILES C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)[C@@H]2[C@H]1C)C)CO

Computed descriptors from PubChem (CID 71466709), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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