AG00I88D

42540-40-9 | Sodium (6R,7R)-7-(R)-mandelamido-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate formate (ester)

AG00I88D

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CAS Number	42540-40-9
Catalog Number	AG00I88D(AGN-PC-0WAF1P)
Chemical Name	Sodium (6R,7R)-7-(R)-mandelamido-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate formate (ester)
EC Number	255-877-4
IUPAC Name	sodium;(6R,7R)-7-[[(2R)-2-formyloxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
InChI	InChI=1S/C19H18N6O6S2.Na/c1-24-19(21-22-23-24)33-8-11-7-32-17-12(16(28)25(17)13(11)18(29)30)20-15(27)14(31-9-26)10-5-3-2-4-6-10;/h2-6,9,12,14,17H,7-8H2,1H3,(H,20,27)(H,29,30);/q;+1/p-1/t12-,14-,17-;/m1./s1
InChI Key	ICZOIXFFVKYXOM-YCLOEFEOSA-M
MDL Number	MFCD00864877
Molecular Formula	C19H17N6NaO6S2
Molecular Weight	512.4946
SMILES	O=C(C(N12)=C(CSC3=NN=NN3C)CS[C@]2([H])[C@H](NC([C@H](OC=O)C4=CC=CC=C4)=O)C1=O)[O-].[Na+]
UNII	8HDO7941DO
Synonyms	cefamandole nafate, cefamandole nafate, monosodium salt, (6R-(6alpha,7beta(R*)))-isomer, cefamandole nafate, monosodium salt, 14C-labeled, (6R-(6alpha,7beta,(R*)))-isomer, Mandol, cefamandole nafate, 42540-40-9, Cephamandole nafate, Cefamandol nafato, cemandil sodium salt, Kefadol, Mandokef, Cefamandole (nafate), O-Formylcefamandole sodium, Sodium O-formylcefamandole, UNII-8HDO7941DO, Mandol, Cefam, Cefaseptolo, Bergacef, Mandolsan, Cedol, 8HDO7941DO, CHEBI:3481, Cemandil, Lilly 106223, Cefamandol nafato [Spanish], Cefamandole formate sodium salt, Lampomandol, Neocefal, Pavecef, EINECS 255-877-4, NSC 299588, Sodium [6R-[6alpha,7beta(R*)]]-7-[[(formyloxy)phenylacetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate, NCGC00183035-01, Kefandol, cephadole nafate, cefamandole-nafate, Sodium (6R,7R)-7-(R)-mandelamido-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate formate (ester), Sodium (6R-(6alpha,7beta(R*)))-7-(((formyloxy)phenylacetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylate, Mandol (TN), MFCD00864877, Cefamandole nafate [USAN:USP:INN:BAN], Cefamandole Nafate sodium, cefamandole formate sodium, Cefamandole nafate, 97%, Cefamandole nafate (USP), DSSTox_CID_2751, CHEMBL1618, DSSTox_RID_76715, DSSTox_GSID_22751, SCHEMBL181311, DTXSID2022751, 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((formyloxy)phenylacetyl)amino)-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, monosodium salt, (6R-(6alpha,7beta(R*)))-, HY-B1166, Tox21_113487, AKOS015895550, AKOS015961133, AC-1642, CS-4768, GS-3575, AK129743, AN-14750, AS-12360, BC205717, CC-25552, CAS-42540-40-9, FT-0603064, C08102, D00909, C-23015, I06-1094, Cefamandole Nafate, Antibiotic for Culture Media Use Only, sodium (6R,7R)-7-((R)-2-(formyloxy)-2-phenylacetamido)-3-((1-methyl-1H-tetrazol-5-ylthio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate, sodium (6R,7R)-7-[(2R)-2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate, sodium (6R,7R)-7-[(2R)-2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate, sodium (6R,7R)-7-[[(2R)-2-formyloxy-2-phenyl-acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate, sodium (6R,7R)-7-[[(2R)-2-formyloxy-2-phenylacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate, sodium (6R,7R)-7-{[(2R)-2-(formyloxy)-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate, sodium (6R,7R)-7-{[(2R)-2-(formyloxy)-2-phenylacetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)thio]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate, sodium 7beta-[(2R)-2-(formyloxy)-2-phenylacetamido]-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}ceph-3-em-4-carboxylate, Cemandilsodiumsalt, Cefamandole nafate [USAN], C19H17N6NaO6S2, C19H18N6O6S2.Na, C19-H18-N6-O6-S2.Na, CID5284526, C-2464, C012810, cefamandole nafate, monosodium salt, (6R-(6alpha,7beta(R*)))-isomer, cefamandole nafate, monosodium salt, 14C-labeled, (6R-(6alpha,7beta,(R*)))-isomer, 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(formyloxy)phenylacetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, monosodium salt, [6R-[6.alpha.,7.beta.(R*)]]-,

Complexity	844
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	512.055g/mol
Formal Charge	0
Heavy Atom Count	34
Hydrogen Bond Acceptor Count	11
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	512.491g/mol
Monoisotopic Mass	512.055g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	210A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number