Basic information
- CAS
38907-33-4- Standard SMILES
CO[C@]12C[C@@H](COC(=O)c3[nH]c(C)cc3C)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13- InChIKey
KCUSRECMSKEGKJ-ZIYZLLSTSA-N- Molecular formula
- C25H31N3O3
- Average molar mass
- 421.5 g/mol
- Monoisotopic mass
- 421.23654186
Names & identifiers
- Preferred name
- 1-Methyl-10-methoxydihydrolysergol 2-(3,5-dimethyl)pyrrolcarboxylate
- IUPAC
- [(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
Names & synonyms
38907-33-41-Methyl-10-methoxydihydrolysergol 2-(3,5-dimethyl)pyrrolcarboxylateDTXSID20959682(10-Methoxy-1,6-dimethylergolin-8-yl)methyl 3,5-dimethyl-1H-pyrrole-2-carboxylate(10-Methoxy-1,6-dimethylergolin-8beta-yl)methyl 3,5-dimethyl-1H-pyrrole-2-carboxylateErgoline-8-methanol, 10-methoxy-1,6-dimethyl-, 3,5-dimethyl-1H-pyrrole-2-carboxylate (ester), (8beta)-
Database identifiers
- CAS
38907-33-4- PubChem CID
- 181598
- DTXSID
DTXSID20959682
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 59.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 689
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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