AG0068RA

Name: (6R,7S)-7-[[[4-(2-Amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Brand: Angene Chemical
SKU: AG0068RA

69712-56-7 | (6R,7S)-7-[[[4-(2-Amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Chemical structure of (6R,7S)-7-[[[4-(2-Amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, CAS 69712-56-7

AG0068RA

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CAS Number	69712-56-7
Catalog Number	AG0068RA(AGN-PC-0TWIIL)
Chemical Name	(6R,7S)-7-[[[4-(2-Amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
EC Number	274-093-3
IUPAC Name	(6R,7S)-7-[[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietane-2-carbonyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
InChI	InChI=1S/C17H17N7O8S4/c1-23-16(20-21-22-23)34-4-5-3-33-15-17(32-2,14(31)24(15)7(5)11(29)30)19-9(26)13-35-12(36-13)6(8(18)25)10(27)28/h13,15H,3-4H2,1-2H3,(H2,18,25)(H,19,26)(H,27,28)(H,29,30)/t13?,15-,17+/m1/s1
InChI Key	SRZNHPXWXCNNDU-RHBCBLIFSA-N
MDL Number	MFCD00864983
Molecular Formula	C17H17N7O8S4
Molecular Weight	575.6190
SMILES	O=C(C(N12)=C(CSC3=NN=NN3C)CS[C@]2([H])[C@](OC)(NC(C(S/4)SC4=C(C(O)=O)/C(N)=O)=O)C1=O)O
Synonyms	Apacef, Apatef, Cefotan, Cefotetan, Cefotetan Disodium, Cefotetan Disodium Salt, Ceftotan, Disodium Salt, Cefotetan, Disodium, Cefotetan, ICI 156834, ICI-156834, ICI156834, Salt, Cefotetan Disodium, YM 09330, YM-09330, YM09330, cefotetan, 69712-56-7, Cefotetanum, Apacef, ICI 156834, MLS002153829, CHEBI:3499, Cefotetanum [INN-Latin], (6R,7S)-7-({[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, SMR001233197, Cefotetan, 95-103%, ICI-156834, 7beta-({[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino)-7alpha-methoxy-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-3,4-didehydrocepham-4-carboxylic acid, W-104601, C17H17N7O8S4, EINECS 274-093-3, BRN 1208088, ICI 156,834, (6R,7S)-7-(4-(carbamoylcarboxymethylene)-1,3-dithiethane-2-carboxamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5- yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2- carboxylic acid, (6R,7S)-7-(4-(Carbamoylcarboxymethylene)-1,3-dithiethane-2-carboxamido)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, UNII-48SPP0PA9Q, Cefotetan [USAN:USP:INN:BAN], NCGC00016914-01, (6R,7S)-4-((2-Carboxy-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-7-yl)carbamoyl)-1,3-dithietane-delta(sup 2,alpha)-malonamic acid, (6R,7S)-7-[[4-(1-AMINO-3-HYDROXY-1,3-DIOXOPROPAN-2-YLIDENE)1,3-DITHIETANE-2-CARBONYL]AMINO]-7-METHOXY-3-[(1-METHYLTETRAZOL-5-YL)SULFANYLMETHYL]-8-OXO-5-THIA-1-AZABICYCLO[4.2.0]OCT-2-ENE-2-CARBOXYLIC ACID, 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl)carbonyl)amino)-7-methoxy-3-(((1-methyl-1H-tetrazol-5-yl)thio)methyl)-8-oxo-, (6R-(6alpha,7alpha))-, Cefotetan free acid, CAS-69712-56-7, Prestwick0_000473, Prestwick1_000473, Prestwick2_000473, Prestwick3_000473, DSSTox_CID_2762, 48SPP0PA9Q, DSSTox_RID_76720, DSSTox_GSID_22762, SCHEMBL61376, BSPBio_000606, cid_53025, SPBio_002545, Cefotetan (JP17/USP/INN), AC1L1E33, BPBio1_000668, CHEMBL474579, DTXSID1022762, BDBM80643, ZX-AFC002959, HMS1569O08, HMS2096O08, HMS2234C15, HMS3713O08, (6R,7S)-7-[[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietane-2-carbonyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, BCP10745, ZINC3830441, Tox21_110681, MFCD00864983, AKOS015896100, AC-2141, CCG-220473, DB01330, NCGC00179507-01, (6R,7S)-7-[[4-(1-amino-3-hydroxy-1,3-dioxopropan-2-ylidene)-1,3-dithietane-2-carbonyl]amino]-7-methoxy-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, CC-25578, AB00513847, FT-0603035, A-8477, C06886, D00260, Cefotetan, Antibiotic for Culture Media Use Only, 712C567, C-23677, SR-01000842155, I06-1743, SR-01000842155-3, (6R,7S)-7-(4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietane-2-carboxamido)-7-methoxy-3-((1-methyl-1H-tetrazol-5-ylthio)methyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, (6R,7S)-7-[[[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]-oxomethyl]amino]-7-methoxy-3-[[(1-methyl-5-tetrazolyl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, (6R,7S)-7-[[[4-(2-Amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic Acid, (6R,7S)-7-[[4-(2-amino-1-carboxy-2-keto-ethylidene)-1,3-dithietane-2-carbonyl]amino]-8-keto-7-methoxy-3-[[(1-methyltetrazol-5-yl)thio]methyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, (6R,7S)-7-[[4-[1-azanyl-3-oxidanyl-1,3-bis(oxidanylidene)propan-2-ylidene]-1,3-dithietan-2-yl]carbonylamino]-7-methoxy-3-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, Cefotan, Ceftotan, Apatef, Cefotetan Acid, Cefotetandisodium, Disodium, Cefotetan, Cefotan (TN), Apatef (TN), CEFOTETAN DISODIUM, Cefotetan disodium salt, Disodium Salt, Cefotetan, Salt, Cefotetan Disodium, D0AP9T, Cefotetan [USAN:BAN:INN], Cefotetan [USAN:INN:BAN], Cefotetan (JP15/USP/INN), YM 09330, CID53025, ICI156834, C17-H17-N7-O8-S4, YM09330, H010, YM-09330, C2936, D015313, 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl]amino]-7-methoxy-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, [6R-(6.alpha.,7.alpha.)]-, CTT,

Complexity	1090
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Exact Mass	575.002g/mol
Formal Charge	0
Heavy Atom Count	36
Hydrogen Bond Acceptor Count	15
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	575.604g/mol
Monoisotopic Mass	575.002g/mol
Rotatable Bond Count	9
Topological Polar Surface Area	321A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.1

GHS Hazard and Precautionary Statements

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

Related Research Chemicals

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Conclusion: The above product meets the specifications of Angene.

Analyst:Chase

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Reviewed by:Jessie

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Angene International Limited