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Chemical structure of 3,29-Dibenzoyl rarounitriol

GC35102

3,29-Dibenzoyl rarounitriol

Also known as [(2R,4aS,6aS,7S,8aR,10R,12aS,14aS,14bR)-10-benzoyloxy-7-hydroxy-2,4a,6a,9,9,12a,14a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,13,14,14b-tetradecahydropicen-2-yl]methyl benzoate

3,29-Dibenzoyl rarounitriol is one major bioactive compound of multiflorane triterpene esters Trichosanthes kirilowii, can be chosen as the marker for quantitation of Trichosanthes kirilowii

ChemicalCAS873001-54-8MW666.93FormulaC44H58O5
CAS number
873001-54-8
Molecular weight
666.93
Formula
C44H58O5
Solubility
DMSO ： 25 mg/mL (37·49 mM; ultrasonic and warming and heat to 60°C); Ethanol ： 4·55 mg/mL (6·82 mM; ultrasonic and warming and heat to 60°C)
InChIKey
ZRKGVMOZKMBTHF-DUVCPVCPSA-N
Catalogue number
GC35102
Brand
GLPBIO
Computed properties PubChem CID 11556558 · XLogP 10.4 · TPSA 72.8 Ų · H-bond donors 1
XLogP
10.4
TPSA
72.8 Ų
H-bond donors
1
H-bond acceptors
5
Rotatable bonds
7
Heavy atoms
49

SMILES C[C@]12CC[C@@](C[C@H]1[C@@]3(CCC4=C([C@]3(CC2)C)[C@H](C[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)C6=CC=CC=C6)C)O)C)(C)COC(=O)C7=CC=CC=C7

Computed descriptors from PubChem (CID 11556558), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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