Basic information
- CAS
79675-45-9- Standard SMILES
CC(=O)/C=C(/C)OC[C@@H]1CC2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1- InChIKey
LEUKFYHNMCLDBP-PGGDVDDASA-N- Molecular formula
- C21H26N2O2
- Average molar mass
- 338.4 g/mol
- Monoisotopic mass
- 338.19942808
Names & identifiers
- Preferred name
- 3-Penten-2-one, 4-(((8-beta)-6-methylergolin-8-yl)methoxy)-
- IUPAC
- (Z)-4-[[(6aR,9R)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methoxy]pent-3-en-2-one
Names & synonyms
3-Penten-2-one, 4-(((8-beta)-6-methylergolin-8-yl)methoxy)-79675-45-9RefChem:10684566-Methyl-3-((3-buten-2-one-4-methyl)-4-oxymethyl)ergoline4-(((8-beta)-6-Methylergolin-8-yl)methoxy)-3-penten-2-one
Database identifiers
- CAS
79675-45-9- PubChem CID
- 6447653
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 45.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 546
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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