kolavenic acid

kolavenic acid
Compound Structure:
Synonyms: (E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid; Kolavenic acid
Compound ID: NMPC-1185
PubChem ID:

6441458
Molecular Formula: C20H32O2
Canonical SMILES: CC1CCC2(C(C1(C)CCC(=CC(=O)O)C)CCC=C2C)C
InChIKey: NLVMTSRTOGOFQD-MWRQYBNOSA-N
About the compound:
Properties:

Chemical and Physical Properties

Computed Properties

Property Name

Property Value

Molecular Weight

304.5 g/mol

XLogP3-AA

6.2

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

2

Rotatable Bond Count

4

Exact Mass

304.240230259 g/mol

Monoisotopic Mass

304.240230259 g/mol

Topological Polar Surface Area

37.3Ų

Heavy Atom Count

22

Formal Charge

0

Complexity

502

Isotope Atom Count

0

Defined Atom Stereocenter Count

4

Undefined Atom Stereocenter Count

0

Defined Bond Stereocenter Count

1

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem
Source Species: Polyalthia longifolia
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