Isoteinemine
Basic information
- CAS
65027-00-1- Standard SMILES
C[C@H]1CC[C@H]([C@@H](C)[C@H]2[C@H](O)C[C@H]3[C@@H]4CC=C5CC(O)CC[C@]5(C)[C@H]4CC[C@]23C)NC1- InChIKey
IRRHFODGOMSPEE-XUIZEMEISA-N- Molecular formula
- C27H45NO2
- Average molar mass
- 415.7 g/mol
- Monoisotopic mass
- 415.34502968
Names & identifiers
- Preferred name
- Isoteinemine
- IUPAC
- (8S,9S,10R,13S,14S,16R,17R)-10,13-dimethyl-17-[(1S)-1-[(2R,5S)-5-methylpiperidin-2-yl]ethyl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
Names & synonyms
Isoteinemine65027-00-116,28-Secosolanid-5-ene-3,16-diol, (3beta,16alpha)-SCHEMBL14053089
Database identifiers
- CAS
65027-00-1- PubChem CID
- 3085306
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 52.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 690
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Related reactions
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Compound notes
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