3β- lup-20(29)-en-3ol (Lupeol)

3β- lup-20(29)-en-3ol (Lupeol)
Compound Structure:
Synonyms: SMR000000780;ASN 09858372;2-(4-Methyl-1-oxo-1H-phthalazin-2-yl)-N-[5-(2-oxo-2-pyrrolidin-1-yl-ethyl)-[1,3,4]thiadiazol-2-yl]-acetamide;CHEMBL1507836; HMS2327C09;AKOS000775187
Compound ID: NMPC-380
PubChem ID:

649177

Molecular Formula: C30H50O
Canonical SMILES: CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C
InChIKey: MQYXUWHLBZFQQO-QGTGJCAVSA-N
About the compound:
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

412.5 g/mol

XLogP3-AA

0.8

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

7

Rotatable Bond Count

5

Exact Mass

412.13175969 g/mol

Monoisotopic Mass

412.13175969 g/mol

Topological Polar Surface Area

136Ų

Heavy Atom Count

29

Formal Charge

0

Complexity

695

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

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: Acacia nilotica ,
Calliandra portoricensis
Deinbollia pinnata
Diospyros mespiliformis
Glossonema boveanum
Hymenocardia acida
Vernonia blumeoides
Vernonia glaberrima
Sapium ellipticum
Download SDF