12-Methoxyabieta-8(14),9(11),12-triene-18-nitrile
Basic information
- CAS
42400-89-5- Standard SMILES
COc1cc2c(cc1C(C)C)CCC1C(C)(C#N)CCCC21C- InChIKey
VTBVOFFTILGPTK-UHFFFAOYSA-N- Molecular formula
- C21H29NO
- Average molar mass
- 311.5 g/mol
- Monoisotopic mass
- 311.22491455
Names & identifiers
- Preferred name
- 12-Methoxyabieta-8(14),9(11),12-triene-18-nitrile
- IUPAC
- 6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonitrile
Names & synonyms
42400-89-512-methoxyabieta-8(14),9(11),12-triene-18-nitrileNSC146201DTXSID00962457NSC-146201
Database identifiers
- CAS
42400-89-5- PubChem CID
- 286958
- DTXSID
DTXSID00962457
Properties
Computed structural properties
- XLogP
- 5.7
- Topological polar surface area
- 33 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 491
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Related reactions
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Compound notes
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