Lup-20(29)-en-3β-ol

Lup-20(29)-en-3β-ol
Compound Structure:
Synonyms: 3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-ol; Lup-20(29)-en-3-ol; 3.beta.-Lup-20(29)-en-3-ol; Lup-20(29)-en-3-ol, (3.beta.)-; 1H-Cyclopenta[a]chrysene, lup-20(29)-en-3-ol.
Compound ID: NMPC-1215
PubChem ID:

521518
Molecular Formula: C30H50O
Canonical SMILES: CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C
InChIKey: MQYXUWHLBZFQQO-UHFFFAOYSA-N
About the compound:
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

426.7 g/mol

XLogP3-AA

9.9

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

1

Exact Mass

426.386166214 g/mol

Monoisotopic Mass

426.386166214 g/mol

Topological Polar Surface Area

20.2Ų

Heavy Atom Count

31

Formal Charge

0

Complexity

766

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

10

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem
Source Species: Senna podocarpa
Bobgunnia madagascariensis
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