Basic information
- CAS
77495-92-2- Standard SMILES
CC[C@@H]1CCN[C@H](C(=O)NC(C(C)Cl)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)C1.Cl.O- InChIKey
CHAZSEMQYSZBFN-VLNIDNGMSA-N- Molecular formula
- C17H34Cl2N2O6S
- Average molar mass
- 465.4 g/mol
- Monoisotopic mass
- 464.1514634
Names & identifiers
- Preferred name
- Methyl 7-chloro-6,7,8-trideoxy-6-{[(4-ethylpiperidin-2-yl)(hydroxy)methylidene]amino}-1-thiooctopyranoside--hydrogen chloride--water (1/1/1)
- IUPAC
- (2S,4R)-N-[2-chloro-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-4-ethylpiperidine-2-carboxamide;hydrate;hydrochloride
Names & synonyms
DTXSID40998679Methyl 7-chloro-6,7,8-trideoxy-6-({[(2S,4R)-4-ethylpiperidin-2-yl](hydroxy)methylidene}amino)-1-thio-alpha-D-galacto-octopyranoside--hydrogen chloride--water (1/1/1)Methyl 7-chloro-6,7,8-trideoxy-6-{[(4-ethylpiperidin-2-yl)(hydroxy)methylidene]amino}-1-thiooctopyranoside--hydrogen chloride--water (1/1/1)
Database identifiers
- CAS
77495-92-2- PubChem CID
- 71997
- DTXSID
DTXSID40998679
Properties
Computed structural properties
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 474
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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