oleana-9(11),12-dien-3-ol

oleana-9(11),12-dien-3-ol
Compound Structure:
Synonyms: (3S,4aR,6aS,6bR,8aR,12aR,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-ol; 9(11),12-Oleanadien-3-ol; -Amyra-9(11),12-dien-3-ol; (3)-Oleana-9(11),12-dien-3-ol; 3-Hydroxyolean-9(11),12-diene
Compound ID: NMPC-1359
PubChem ID:

13918528
Molecular Formula: C30H48O
Canonical SMILES: CC1(CCC2(CCC3(C(=CC=C4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1)C)C)C
InChIKey: FNKOKHZCQSJJOQ-LAPMKBIWSA-N
About the compound:
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

424.7 g/mol

XLogP3-AA

8.9

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

1

Rotatable Bond Count

0

Exact Mass

424.370516150 g/mol

Monoisotopic Mass

424.370516150 g/mol

Topological Polar Surface Area

20.2Ų

Heavy Atom Count

31

Formal Charge

0

Complexity

845

Isotope Atom Count

0

Defined Atom Stereocenter Count

7

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: Smilax kraussiana
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