4-epipalustric acid

4-epipalustric acid
Compound Structure:
Synonyms: (1S,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid
Compound ID: NMPC-409
PubChem ID:

21635782
Molecular Formula: C20H30O2
Canonical SMILES: CC(C)C1=CC2=C(CC1)C3(CCCC(C3CC2)(C)C(=O)O)C
InChIKey: MLBYBBUZURKHAW-RLLQIKCJSA-N
About the compound:
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

302.5 g/mol

XLogP3-AA

4.5

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

2

Rotatable Bond Count

2

Exact Mass

302.224580195 g/mol

Monoisotopic Mass

302.224580195 g/mol

Topological Polar Surface Area

37.3Ų

Heavy Atom Count

22

Formal Charge

0

Complexity

554

Isotope Atom Count

0

Defined Atom Stereocenter Count

3

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Source: PubChem                                                         
Source Species: Hyptis suaveolens
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