3-O-benzoylhinokiol

3-O-benzoylhinokiol
Compound Structure:
Synonyms: [(2S,4aS,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-2-yl] benzoate
Compound ID: NMPC-371
PubChem ID:

101635422
Molecular Formula: C27H34O3
Canonical SMILES: CC(C)C1=C(C=C2C(=C1)CCC3C2(CCC(C3(C)C)OC(=O)C4=CC=CC=C4)C)O
InChIKey: HFAMSEZTLMXOQW-NLJOTIRTSA-N
About the compound:
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

406.6 g/mol

XLogP3-AA

7.4

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

3

Rotatable Bond Count

4

Exact Mass

406.25079494 g/mol

Monoisotopic Mass

406.25079494 g/mol

Topological Polar Surface Area

46.5Ų

Heavy Atom Count

30

Formal Charge

0

Complexity

620

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

Compound Is Canonicalized

Yes

Source: PubChem

                                                         
Source Species: Hoslundia opposita
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