Solanocapsine
Basic information
- CAS
639-86-1- Standard SMILES
C[C@H]1CN[C@@H]2[C@@H](C)[C@H]3[C@@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](N)CC[C@]6(C)[C@H]5CC[C@]34C)O[C@@]2(O)C1- InChIKey
ZPTJKUUQUDRHTL-QAQRTNARSA-N- Molecular formula
- C27H46N2O2
- Average molar mass
- 430.7 g/mol
- Monoisotopic mass
- 430.35592871
Overview
Solanocapsine is a steroid alkaloid.
Names & identifiers
- Preferred name
- Solanocapsine
- IUPAC
- (1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20R,22S,24R)-7-amino-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-22-ol
- English name
- (25β)-3β-Amino-16α,23β-epoxy-16,28-seco-5α-solanidan-23-ol
- Molecular formula
- C27H46N2O2
- Molecular weight
- 430.67
Names & synonyms
SolanocapsineSolanocapsin639-86-1WWQ51S32N8NSC-102622DTXSID00980818(1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20R,22S,24R)-7-amino-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-22-ol(1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20R,22S,24R)-7-amino-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo(12.11.0.02,11.05,10.015,24.017,22)pentacosan-22-olRefChem:1098880DTXCID201408091NSC102622NSC 102622
Show more names
(25β)-3β-Amino-16α,23β-epoxy-16,28-seco-5α-solanidan-23-ol16,28-Secosolanidan-23-ol, 3-amino-16,23-epoxy-, (3beta,5alpha,16alpha,22alpha,23beta,25beta)- (9ci)Naphth[2'',1'':4',5']indeno[1',2':5,6]pyrano[3,2-b]pyridin-11a(1H)-ol, 2-aminodocosahydro-4a,6a,7,10-tetramethyl-, (2S,4aS,4bS,6aS,6bR,7S,7aR,10R,11aS,12aR,13aS,13bR,15aS)-
UNII-WWQ51S32N8amino(tetramethyl)[?]olSOLANOCAPSINE [MI](2s,4as,4bs,6as,6br,7s,7ar,10r,11as,12ar,13as,13br,15as)-2-amino-4a,6a,7,10-tetramethyldocosahydronaphtho[2'',1'':4',5']indeno[1',2':5,6]pyrano[3,2-b]pyridin-11a(1h)-olCHEBI:9189orb2943120CHEMBL2002365SCHEMBL27904977
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 67.5 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 730
Physicochemical properties
- Melting point
- 213 · 213-215°
- alpha
- 20 · D20 +26.3° (c = 1.80 in methanol); D20 +24.9° (c = 2.13 in methanol)
- Boiling point
- 545.79 · 545.790±35.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.065 · 1.065±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.886 · 12.886±0.70(predicted)
- FDA UNII
- 51 S32N8 · WWQ51S32N8
Chemistry & industry
Additional notes
DefinitionChEBI: Solanocapsine is a steroid alkaloid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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