Basic information
- CAS
66934-59-6- Standard SMILES
CC1CCC2(NC1)OC1CC3C4CCC5CC(N)CCC5(C)C4CCC3(C)C1C2C- InChIKey
HOEJSFZVOUECLS-UHFFFAOYSA-N- Molecular formula
- C27H46N2O
- Average molar mass
- 414.7 g/mol
- Monoisotopic mass
- 414.3610141
Names & identifiers
- Preferred name
- Soladunalidine
- IUPAC
- 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-amine
- English name
- (22S,25S)-5α-Spirosolane-3β-amine
- Molecular formula
- C27H46N2O
- Molecular weight
- 414.68
Names & synonyms
SoladunalidineDTXSID1031626066934-59-6RefChem:380790DTXCID50267383Spirosolan-3-amineNSC301456SOLADUNALINIDINE (CRUDE)NSC-301456Soladunalinidine(22S,25S)-5α-Spirosolane-3β-amineSpirosolan-3-amine, (3β,5α,22β,25S)-
Database identifiers
- CAS
66934-59-6- PubChem CID
- 327232
- DTXSID
DTXSID10316260
Properties
Computed structural properties
- XLogP
- 6
- Topological polar surface area
- 47.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 696
Physicochemical properties
- Boiling point
- 517.1 · 517.1±25.0 °C(Predicted)
- Density
- 1.08 · 1.08±0.1 g/cm3(Predicted)
- pka
- 10.93 · 10.93±0.70(Predicted)
Chemistry & industry
Applications
OccurrenceA steroidal alkaloid, soladunalinidine occurs in the ethanolic extract of Solanum dunalianum.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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