Ergosta-4,22-dien-3-one

Ergosta-4,22-dien-3-one
Compound Structure:
Synonyms: (8S,9S,10R,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one; Ergosta-4,22-dien-3-one
Compound ID: NMPC-1020
PubChem ID:

54173984
Molecular Formula: C28H44O
Canonical SMILES: CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
InChIKey: OWYXOXZSAKVGHJ-WUYCRTRWSA-N
About the compound:
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

396.6 g/mol

XLogP3-AA

8

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

4

Exact Mass

396.339216023 g/mol

Monoisotopic Mass

396.339216023 g/mol

Topological Polar Surface Area

17.1Ų

Heavy Atom Count

29

Formal Charge

0

Complexity

699

Isotope Atom Count

0

Defined Atom Stereocenter Count

8

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

1

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem            
Source Species: Pennisetum purpureum
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