stigmast-4-en-3-one

stigmast-4-en-3-one
Compound Structure:
Synonyms: Stigmast-4-en-3-one ;Sitostenone ;1058-61-3; beta-sitostenone ;4-Stigmasten-3-one
Compound ID: NMPC-1503
PubChem ID:

5484202
Molecular Formula: C29H48O
Canonical SMILES: CCC(CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(C)C
InChIKey: RUVUHIUYGJBLGI-XJZKHKOHSA-N
About the compound:
Properties:

Computed Properties

Property Name

Property Value

Molecular Weight

412.7 g/mol

XLogP3-AA

9.3

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

6

Exact Mass

412.370516150 g/mol

Monoisotopic Mass

412.370516150 g/mol

Topological Polar Surface Area

17.1Ų

Heavy Atom Count

30

Formal Charge

0

Complexity

674

Isotope Atom Count

0

Defined Atom Stereocenter Count

8

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: Cassia singueana
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