Basic information
- CAS
41952-52-7- Standard SMILES
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)[C@H](O)c4ccccc4)[C@H]3SC2)s1- InChIKey
VDFFPBOAOLQAJV-SUYBPPKGSA-N- Molecular formula
- C19H18N4O5S3
- Average molar mass
- 478.6 g/mol
- Monoisotopic mass
- 478.04393321
Overview
Cefcanel is a small molecule drug. Cefcanel has a monoisotopic molecular weight of 478.04 Da.
Names & identifiers
- Preferred name
- Cefcanel
- IUPAC
- (6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- English name
- Cefcanel
- Molecular formula
- C19H18N4O5S3
- Molecular weight
- 478.57
Names & synonyms
Cefcanel41952-52-7Cefcanelum2F5V2R6VX8DTXSID008660673-(2-(5-methyl-1,3,4-thiadiazyl)mercaptomethyl)-7-(D-(-)-mandelamido)-3-cephem-4-carboxylic acidRefChem:124210DTXCID60820706KY-087(6R-(6 alpha,7 beta(R*)))-7-((hydroxyphenylacetyl)amino)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acidCefcanel [INN](6R,7R)-7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Show more names
ALL-103Cefcanel free acid(6R)-7β-[[(R)-Hydroxyphenylacetyl]amino]-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-hydroxy-2-phenylacetyl]amino]-3-[[(5-methyl-1,3,4-thiadiazol-2-yl)thio]methyl]-8-oxo-, (6R,7R)-
(6R,7R)-7-((R)-Mandelamido)-3-(((5-methyl-1,3,4-thiadiazol-2-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acidCefcanelum [INN-Latin]UNII-2F5V2R6VX8CEFCANEL [WHO-DD]SCHEMBL612725orb1740214CHEMBL1908354NS00011590
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 212 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 7
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 776
Experimental & physicochemical properties
DrugsPharmaceuticals -> Antibiotics
Physicochemical properties
- Density
- 1.653 · 1.653±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.609 · 2.609±0.50(predicted)
- FDA UNII
- 2 F5V2R6VX8 · 2F5V2R6VX8
Chemistry & industry
Suppliers3 total
杭州昌儒化工有限公司15342250425;18453016280 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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