Basic information
- CAS
17958-39-3- Standard SMILES
CC(C)[C@](O)(C(=O)OCC1=CC[NH+]2CCC[C@H]12)[C@H](C)O.[Cl-]- InChIKey
DRVWTOSBCBKXOR-LNSITVRQSA-N- Molecular formula
- C15H26ClNO4
- Average molar mass
- 319.82 g/mol
- Monoisotopic mass
- 319.155036
Names & identifiers
- Preferred name
- Cyanustine
- IUPAC
- [(8R)-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate chloride
- English name
- Cynaustine
- Molecular formula
- C15H25NO4
- Molecular weight
- 283.36
Names & synonyms
Cyanustine17958-39-3RefChem:1082389Cynaustine(+)-Cyanustine[(8R)-3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate;chlorideorb1991271AKOS040735532T125542Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl)methyl ester, (7aR-(7(2S*,3S*),7aR*))-Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, [(7aR)-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl ester, (2S,3S)-
Database identifiers
- CAS
17958-39-3- PubChem CID
- 28846
Properties
Computed structural properties
- Topological polar surface area
- 71.2 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 407
Physicochemical properties
- Boiling point
- 416.8 · 416.8±24.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- pka
- 12.59 · 12.59±0.29(Predicted)
Chemistry & industry
Suppliers2 total
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
EMMX Biotechnology LLC888-539-0666 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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