Cefcanel

CAS No.:41952-52-7
Synonyms:
Cefcanel 
Cefcanel [INN]
Cefcanelum [INN-Latin]
(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 acid
(6R-(6alpha,7beta(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 acid
30034-02-7
41952-52-7
Structure:
Properties Computed from Structure:
Molecular Weight 478.56502 [g/mol] 
Molecular Formula C19H18N4O5S3 
XLogP 1.1 
H-Bond Donor 3 
H-Bond Acceptor 7 
Rotatable Bond Count 7 
Tautomer Count 2 
Exact Mass 478.043932 
MonoIsotopic Mass 478.043932 
Topological Polar Surface Area 133 
Heavy Atom Count 31 
Formal Charge 0 
Complexity 776 
Isotope Atom Count 0 
Defined Atom StereoCenter Count 3 
Undefined Atom StereoCenter Count 0 
Defined Bond StereoCenter Count 0 
Undefined Bond StereoCenter Count 0 
Covalently-Bonded Unit Count 1 
Descriptors Computed from Structure:
IUPAC Name: (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
Canonical SMILES: CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CC=C4)O)SC2)C(=O)O
Isomeric SMILES: CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)O)SC2)C
(=O)O
InChI: InChI=1/C19H18N4O5S3/c1-9-21-22-19(31-9)30-8-11-7-29-17-12(16(26)23(17)
13(11)18(27)28)20-15(25)14(24)10-5-3-2-4-6-10/h2-6,12,14,17,24H,7-8H2,
1H3,(H,20,25)(H,27,28)/t12-,14-,17-/m1/s1/f/h20,27H