stigmast-4; 22-dien-3-one

stigmast-4; 22-dien-3-one
Compound Structure:
Synonyms: Stigmasta-4,22-dien-3-one ;20817-72-5 ;Stigmastadienone ;Stigmasta-4,22-dien-3-one, (22E)- 55722-32-2
Compound ID: NMPC-1502
PubChem ID:

6442194
Molecular Formula: C29H46O
Canonical SMILES: CCC(C=CC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C)C(C)C
InChIKey: MKGZDUKUQPPHFM-LPJPOILFSA-N
About the compound:
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

410.7 g/mol

XLogP3-AA

8.5

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

5

Exact Mass

410.354866087 g/mol

Monoisotopic Mass

410.354866087 g/mol

Topological Polar Surface Area

17.1Ų

Heavy Atom Count

30

Formal Charge

0

Complexity

714

Isotope Atom Count

0

Defined Atom Stereocenter Count

8

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

1

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source:PubChem
Source Species: Cassia singueana
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