Oleanolic acid benzoate

Compound Structure:

Synonyms:

(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-benzoyloxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid; oleanolic acid benzoate.

Compound ID:

NMPC-1360

PubChem ID:

12094720

Molecular Formula:

C37H52O4

Canonical SMILES:

CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)C6=CC=CC=C6)C)C)C2C1)C)C(=O)O)C

InChIKey:

AFUJWZAKNFIQGK-RRLKWQEHSA-N

About the compound:

Properties:

Chemical and Physical Properties

Computed Properties

Property Name	Property Value
Molecular Weight	560.8 g/mol
XLogP3-AA	9.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	560.38656014 g/mol
Monoisotopic Mass	560.38656014 g/mol
Topological Polar Surface Area	63.6Å²
Heavy Atom Count	41
Formal Charge	0
Complexity	1110
Isotope Atom Count	0
Defined Atom Stereocenter Count	8
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Source: PubChem

Source Species:

Vernonia ambigua

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