Ergosta-5,7,22-trien-3-ol, acetate

Ergosta-5,7,22-trien-3-ol, acetate
Compound Structure:
Synonyms: (9S,10R,13R,14R,17R)-17-[(2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol; ergosta-5,7,22-trien-3-ol
Compound ID: NMPC-1021
PubChem ID:

57182145
Molecular Formula: C28H44O
Canonical SMILES: CC(C)C(C)C=CC(C)C1CCC2C1(CCC3C2=CC=C4C3(CCC(C4)O)C)C
InChIKey: DNVPQKQSNYMLRS-ZTAMUORISA-N
About the compound:
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

396.6 g/mol

XLogP3-AA

7.4

Hydrogen Bond Donor Count

1

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

20.2Ų

Heavy Atom Count

29

Formal Charge

0

Complexity

712

Isotope Atom Count

0

Defined Atom Stereocenter Count

7

Undefined Atom Stereocenter Count

1

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

1

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem
Source Species: Phyllanthus amarus
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