Basic information
- CAS
466-46-6- Standard SMILES
CC[C@@]12CCCN3CC[C@]4(c5cccc(OC)c5N(C=O)[C@@H]4CC1)[C@H]32- InChIKey
KYRQTZSLJBESSD-CWJKEVGVSA-N- Molecular formula
- C21H28N2O2
- Average molar mass
- 340.5 g/mol
- Monoisotopic mass
- 340.21507814
Overview
vallesine has been reported in Strempeliopsis strempelioides with data available.
Names & identifiers
- Preferred name
- Vallesine
- IUPAC
- (1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-triene-8-carbaldehyde
Names & synonyms
VallesineUNII-53OB0BOS9753OB0BOS97Aspidospermidine-1-carboxaldehyde, 17-methoxy-DTXSID10196882N-DEACETYL-N-FORMYLASPIDOSPERMINEN-FORMYL-N-DEACETYLASPIDOSPERMINEN-FORMYL-N-DEACETYLASPIDOSPERMINE [MI](1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5-triene-8-carbaldehyde(1R,9R,12R,19R)-12-ethyl-6-methoxy-8,16-diazapentacyclo(10.6.1.01,9.02,7.016,19)nonadeca-2(7),3,5-triene-8-carbaldehydeRefChem:193597DTXCID50119373
Show more names
466-46-617-Methoxyaspidospermidine-1-carbaldehydeSCHEMBL29814904Q27261118
Database identifiers
- CAS
466-46-6- PubChem CID
- 20054841
- DTXSID
DTXSID10196882- UNII
- 53OB0BOS97
- Nikkaji
- J661.702F
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 32.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 554
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…