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10209-10-6 | 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-, diphenylmethyl ester, (6R,7R)-
CAS No: 10209-10-6 Catalog No: AG0006LY MDL No:
Product Description
Catalog Number:
AG0006LY
Chemical Name:
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-, diphenylmethyl ester, (6R,7R)-
CAS Number:
10209-10-6
Molecular Formula:
C29H26N2O5S
Molecular Weight:
514.5921
IUPAC Name:
benzhydryl (6R,7R)-3-methyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
InChI:
InChI=1S/C29H26N2O5S/c1-19-18-37-28-24(30-23(32)17-35-22-15-9-4-10-16-22)27(33)31(28)25(19)29(34)36-26(20-11-5-2-6-12-20)21-13-7-3-8-14-21/h2-16,24,26,28H,17-18H2,1H3,(H,30,32)/t24-,28-/m1/s1
InChI Key:
AUNFRQANODILJJ-UFHPHHKVSA-N
SMILES:
O=C(N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)OC(c1ccccc1)c1ccccc1)C)COc1ccccc1
EC Number:
233-510-9
Properties
Complexity:
856
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
514.156g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
514.596g/mol
Monoisotopic Mass:
514.156g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
110A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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