Basic information
- CAS
1097774-72-5- Standard SMILES
CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1- InChIKey
KDLRVYVGXIQJDK-UHFFFAOYSA-N- Molecular formula
- C18H33ClN2O5S
- Average molar mass
- 425 g/mol
- Monoisotopic mass
- 424.179871
Overview
N-[2-chloro-1-[3,4,5-trihydroxy-6-(methylthio)-2-oxanyl]propyl]-1-methyl-4-propyl-2-pyrrolidinecarboxamide is a proline derivative.
Names & identifiers
- Preferred name
- Methyl 7-chloro-6,7,8-trideoxy-6-((1-methyl-4-propylprolyl)amino)-1-thiooctopyranoside
- IUPAC
- N-[2-chloro-1-(3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl)propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
- English name
- Methyl 7-Chloro-6,7,8-trideoxy-6-[(1-methyl-4-propylprolyl)amino]-1-thiooctopyranoside
- Molecular formula
- C18H33ClN2O5S
- Molecular weight
- 424.98
Names & synonyms
1097774-72-5DTXSID70860219methyl 7-chloro-6,7,8-trideoxy-6-[(1-methyl-4-propylprolyl)amino]-1-thiooctopyranosideMethyl 7-chloro-6,7,8-trideoxy-6-((1-methyl-4-propylprolyl)amino)-1-thiooctopyranosideRefChem:1089516DTXCID00197040N-{2-chloro-1-[3,4,5-trihydroxy-6-(methylsulfanyl)oxan-2-yl]propyl}-1-methyl-4-propylpyrrolidine-2-carboxamideN-(2-Chloro-1-(3,4,5-trihydroxy-6-(methylthio)tetrahydro-2H-pyran-2-yl)propyl)-1-methyl-4-propylpyrrolidine-2-carboxamideMLS001183714KlimicinClindaDermKlindan 300
Show more names
CleocinSMR000677917MLS006011824CHEMBL10766SCHEMBL12356681CHEBI:95137KDLRVYVGXIQJDK-UHFFFAOYSA-NHMS2231K05
Database identifiers
- CAS
1097774-72-5
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 128 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 502
Experimental & physicochemical properties
DrugsPharmaceuticals
Solubility>63.7 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 628.1 · 628.1±55.0 °C(Predicted)
- Density
- 1.29 · 1.29±0.1 g/cm3(Predicted)
- pka
- 12.87 · 12.87±0.70(Predicted)
Chemistry & industry
Suppliers1 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
Additional notes
DefinitionChEBI: N-[2-chloro-1-[3,4,5-trihydroxy-6-(methylthio)-2-oxanyl]propyl]-1-methyl-4-propyl-2-pyrrolidinecarboxamide is a proline derivative.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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