Methyl ursolate

Compound Structure:

Synonyms:

Methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate; Methyl ursolate; Ursolic acid, methyl ester

Compound ID:

NMPC-1256

PubChem ID:

636516

Molecular Formula:

C31H50O3

Canonical SMILES:

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)OC

InChIKey:

YCBSMEKEDOHEQI-QHQGJMPNSA-N

About the compound:

Properties:

Chemical and Physical Properties

Computed Properties

Property Name	Property Value
Molecular Weight	470.7 g/mol
XLogP3-AA	7.7
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	470.37599545 g/mol
Monoisotopic Mass	470.37599545 g/mol
Topological Polar Surface Area	46.5Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	889
Isotope Atom Count	0
Defined Atom Stereocenter Count	10
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:

Funtumia africana
Phyllanthus amarus

Download SDF