Cholest-4-ene-3,6-dione

Cholest-4-ene-3,6-dione
Compound Structure:
Synonyms: Cholest-4-ene-3,6-dione;984-84-9;4-Cholestene-3,6-dione;.DELTA.4-Cholestene-3,6-dione;Cholest-4-en-3,6-dione;CHEMBL303255;SCHEMBL1770085;CHOLEST-5-ENE-3,6-DIONE;.delta.(Sup4)-Cholestene-3,6-dione;Q27260721
Compound ID: NMPC-748
PubChem ID:

101934
Molecular Formula: C27H42O2
Canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC(=O)C4=CC(=O)CCC34C)C
InChIKey: GWOSBUGZGFVDDS-LKGWFGLDSA-N
About the compound:
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

398.6 g/mol

XLogP3-AA

7.6

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

2

Rotatable Bond Count

5

Exact Mass

398.318480578 g/mol

Monoisotopic Mass

398.318480578 g/mol

Topological Polar Surface Area

34.1Ų

Heavy Atom Count

29

Formal Charge

0

Complexity

703

Isotope Atom Count

0

Defined Atom Stereocenter Count

7

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: Pennisetum purpureum
Download SDF