6-hydroxy-1,4,7-trimethyl-7-vinyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydrophenanthrene-1-carboxylic acid

6-hydroxy-1,4,7-trimethyl-7-vinyl-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydrophenanthrene-1-carboxylic acid
Compound Structure:
Synonyms: CHEMBL356018;BDBM50097196;(1R,4aR,7S)-1,4a,7-Trimethyl-7-vinyl-1,2,3,4,4a,6,7,8,8a,9,10,10a-dodecahydro-phenanthrene-1-carboxylic acid methyl ester
Compound ID: NMPC-470
PubChem ID:

44368677
Molecular Formula: C21H32O2
Canonical SMILES: CC12CCCC(C1CCC3C2=CCC(C3)(C)C=C)(C)C(=O)OC
InChIKey: ZDKRUBUMOILNFK-UMYBPNPHSA-N
About the compound:
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

316.5 g/mol

XLogP3-AA

5.9

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

2

Rotatable Bond Count

3

Exact Mass

316.240230259 g/mol

Monoisotopic Mass

316.240230259 g/mol

Topological Polar Surface Area

26.3Ų

Heavy Atom Count

23

Formal Charge

0

Complexity

548

Isotope Atom Count

0

Defined Atom Stereocenter Count

3

Undefined Atom Stereocenter Count

2

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem                                                         
Source Species: Vernonia blumeoides
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