Solacapine
Basic information
- CAS
63785-22-8- Standard SMILES
C[C@H]1CN[C@H]([C@@H](C)[C@H]2[C@H](O)C[C@H]3[C@@H]4CC[C@H]5C[C@@H](N)CC[C@]5(C)[C@H]4CC[C@]23C)[C@@H](O)C1- InChIKey
SSDNUGHQUZHHEE-YGUMODFPSA-N- Molecular formula
- C27H48N2O2
- Average molar mass
- 432.7 g/mol
- Monoisotopic mass
- 432.37157878
Overview
Solacapine is a steroid alkaloid.
Names & identifiers
- Preferred name
- Solacapine
- IUPAC
- (2R,3S,5R)-2-[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-amino-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidin-3-ol
Names & synonyms
Solacapine63785-22-8C10818(2R,3S,5R)-2-[(1S)-1-[(3S,5S,8R,9S,10S,13S,14S,16R,17R)-3-amino-16-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-5-methylpiperidin-3-olCHEBI:9184SCHEMBL3124623DTXSID00332030Q27108303(20S)-3beta-Amino-20-[(2R,3S,5R)-3-hydroxy-5-methylpiperidin-2-yl]-5alpha-pregnan-16alpha-ol
Database identifiers
- CAS
63785-22-8- PubChem CID
- 442983
- DTXSID
DTXSID00332030- ChEBI
CHEBI:9184- Nikkaji
- J2.779.792J
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 78.5 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 672
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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