AG00I7B2

36923-21-4 | 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-8-oxo-,diphenylmethyl ester, (6R,7R)-

AG00I7B2

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CAS Number	36923-21-4
Catalog Number	AG00I7B2(AGN-PC-0RD3CR)
Chemical Name	5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-8-oxo-,diphenylmethyl ester, (6R,7R)-
IUPAC Name	benzhydryl (6R,7R)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
InChI	InChI=1S/C20H18N2O3S/c21-16-18(23)22-15(11-12-26-19(16)22)20(24)25-17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11,16-17,19H,12,21H2/t16-,19-/m1/s1
InChI Key	NYYBPASOTOAXQW-VQIMIIECSA-N
MDL Number	MFCD09954373
Molecular Formula	C20H18N2O3S
Molecular Weight	366.4335
SMILES	O=C(C(N12)=CCS[C@]2([H])[C@H](N)C1=O)OC(C3=CC=CC=C3)C4=CC=CC=C4
Synonyms	36923-21-4, (6R,7R)-Benzhydryl 7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate, Diphenylmethyl 7beta-Amino-3-cephem-4-carboxylate, 7beta-amino-3-cephem-4-carboxylic acid diphenylmethyl ester, SCHEMBL10428924, NYYBPASOTOAXQW-VQIMIIECSA-N, MFCD23701579, ZINC33983395, AKOS016009411, DS-5232, AJ-86576, D5234, 7beta-amino-3-cephem-4-carboxylic acid benzhydryl ester, 7beta-amino-ceph-3-em-4-carboxylic acid diphenylmethyl ester, Benzhydryl (6R,7R)-7-Amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate, (6R,7R)-7-Amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid Benzhydryl Ester, (6R,7R)-7-Amino-8-oxo-5-thia-1-azabicyclo[4.2.0]octa-2-ene-2-carboxylic acid diphenylmethyl ester, 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-amino-8-oxo-,diphenylmethyl ester, (6R,7R)-, Benzhydryl (6R,7R)-7-Amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate / (6R,7R)-7-Amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid Benzhydryl Ester / 7beta-Amino-3-cephem-4-carboxylic Acid Diphenylmethyl Ester, CID9842110, Benzhydryl (6R,7S)-7-amino-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate,

Complexity	564
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	366.104g/mol
Formal Charge	0
Heavy Atom Count	26
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	366.435g/mol
Monoisotopic Mass	366.104g/mol
Rotatable Bond Count	5
Topological Polar Surface Area	97.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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