AG01CC83

153773-82-1 | 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3-[[(3S,5S)-5-[[(3-carboxyphenyl)amino]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, monosodium salt, (4R,5S,6S)-

AG01CC83

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CAS Number	153773-82-1
Catalog Number	AG01CC83(AGN-PC-0Q6LY7)
Chemical Name	1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3-[[(3S,5S)-5-[[(3-carboxyphenyl)amino]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, monosodium salt, (4R,5S,6S)-
IUPAC Name	sodium;3-[[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate
InChI	InChI=1S/C22H25N3O7S.Na/c1-9-16-15(10(2)26)20(28)25(16)17(22(31)32)18(9)33-13-7-14(23-8-13)19(27)24-12-5-3-4-11(6-12)21(29)30;/h3-6,9-10,13-16,23,26H,7-8H2,1-2H3,(H,24,27)(H,29,30)(H,31,32);/q;+1/p-1/t9-,10-,13+,14+,15-,16-;/m1./s1
InChI Key	ZXNAQFZBWUNWJM-HRXMHBOMSA-M
MDL Number	MFCD09475566
Molecular Formula	C22H24N3NaO7S
Molecular Weight	497.4966
SMILES	O=C(C(N12)=C(S[C@@H]3CN[C@H](C(NC4=CC=CC(C(O)=O)=C4)=O)C3)[C@H](C)[C@]2([H])[C@@H]([C@H](O)C)C1=O)[O-].[Na+]
Synonyms	ertapenem, ertapenem sodium, Invanoz, Invanz, Ertapenem sodium, Invanz, 153773-82-1, Ertapenem sodium salt, MK 826, L 749345, Invanz (TN), MK-0826, Ertapenem sodium (USAN), CHEBI:60070, ertapenem-sodium, 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-(((3S,5S)-5-(((3-carboxyphenyl)amino)carbonyl)-3-pyrrolidinyl)thio)-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-, monosodium salt, (4R,5S,6S)-, 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((5-(((3-carboxyphenyl)amino)carbonyl)-3-pyrrolidinyl)thio)-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-, monosodium salt, (4R-(3(3S*,5S*),4alpha,5beta,6beta(R*)))-, AK142836, CHEMBL1232, SCHEMBL102761, ZXNAQFZBWUNWJM-HRXMHBOMSA-M, MK-826, CS-8020, ZD-4433, AN-14742, HY-13625, SC-82925, LS-181819, FT-0697739, D04049, L 749345, MK 826, A809465, L-749345, 1-Azabicyclo(3.2.0)hept-2-ene-2-carboxylic acid, 3-((5-(((3-carboxyphenyl)amino)carbonyl)-3-pyrrolidinyl)thio)-6-((1R)-1-hydroxyethyl)-4-methyl-7-oxo-monosodium salt,(4R-(3(3S*,5S*), 4alpha,5beta,6beta(R*))), 1-Azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid,3-[[(3S,5S)-5-[[(3-carboxyphenyl)amino]carbonyl]-3-pyrrolidinyl]thio]-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-, monosodium salt, (4R,5S,6S)-, sodium 3-((2S,4S)-4-(((4R,5S,6S)-2-carboxy-6-((R)-1-hydroxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl)thio)pyrrolidine-2-carboxamido)benzoate, sodium 3-[[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-4-methyl-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidin-2-yl]carbonylamino]benzoate, sodium 3-[[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]sulfanyl]pyrrolidine-2-carbonyl]amino]benzoate, sodium 3-[[[(2S,4S)-4-[[(4R,5S,6S)-2-carboxy-6-[(1R)-1-hydroxyethyl]-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-en-3-yl]thio]-2-pyrrolidinyl]-oxomethyl]amino]benzoate, ertapenem monosodium, Ertapenem disodium salt, Ertapenem sodium [USAN], C22H25N3O7S.Na, UNII-2T90KE67L0, MK826, C22-H25-N3-O7-S.Na, CID150612, MK 0826,

Complexity	900
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	2
Defined Atom Stereocenter Count	6
Defined Bond Stereocenter Count	0
Exact Mass	497.123g/mol
Formal Charge	0
Heavy Atom Count	34
Hydrogen Bond Acceptor Count	9
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	497.498g/mol
Monoisotopic Mass	497.123g/mol
Rotatable Bond Count	7
Topological Polar Surface Area	184A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H317
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number