Lupan-3-ol acetate

Lupan-3-ol acetate
Compound Structure:
Synonyms: [(1R,3aR,5aR,5bR,11aS)-9-hydroxy-3a,5a,5b,8,8,11a-hexamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-11-yl] acetate; lupan-3-ol acetate
Compound ID: NMPC-1217
PubChem ID:

129823550
Molecular Formula: C32H54O3
Canonical SMILES: CC(C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(C(CC(C5(C)C)O)OC(=O)C)C)C)C
InChIKey: MPXWXDWUNVQSRO-QWFLPLKUSA-N
About the compound:
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

486.8 g/mol

XLogP3-AA

9.5

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

3

Rotatable Bond Count

3

Exact Mass

486.40729558 g/mol

Monoisotopic Mass

486.40729558 g/mol

Topological Polar Surface Area

46.5Ų

Heavy Atom Count

35

Formal Charge

0

Complexity

863

Isotope Atom Count

0

Defined Atom Stereocenter Count

5

Undefined Atom Stereocenter Count

6

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem                  

            
Source Species: Vernonia blumeoides
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