Echinocystic acid

Compound Structure:

Synonyms:

Echinocystic acid; (3beta,16alpha)-3,16-Dihydroxyolean-12-en-28-oic acid; Albizziagenin; (4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-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

Compound ID:

NMPC-992

PubChem ID:

73309

Molecular Formula:

C30H48O4

Canonical SMILES:

CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)O)C)C(=O)O)C

InChIKey:

YKOPWPOFWMYZJZ-PRIAQAIDSA-N

About the compound:

Properties:

Chemical and Physical Properties

Computed Properties

Property Name	Property Value
Molecular Weight	472.7 g/mol
XLogP3-AA	6.9
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	472.35526001 g/mol
Monoisotopic Mass	472.35526001 g/mol
Topological Polar Surface Area	77.8Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	919
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
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:

Luffa cylindrica

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