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Chemistry

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Also known as: Gsk2696266d, S-649266d, Ttp8lbp45d, Cefiderocol sulfate tosylate [usan], Gsk-2696266d, 2135543-94-9

Molecular Formula

C₁₁₈H₁₃₈Cl₃N₂₁O₄₇S₁₁

Molecular Weight

3061.6 g/mol

InChI Key

QNMVZYPDWLKAJC-RXVBEKIDSA-N

1 2D Structure

Cefiderocol sulfate tosylate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[[1-[2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl]pyrrolidin-1-ium-1-yl]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;sulfate;hydrate

2.1.2 InChI

InChI=1S/3C30H34ClN7O10S2.4C7H8O3S.H2O4S.H2O/c3*1-30(2,28(46)47)48-36-19(16-13-50-29(32)34-16)24(42)35-20-25(43)37-21(27(44)45)14(12-49-26(20)37)11-38(8-3-4-9-38)10-7-33-23(41)15-5-6-17(39)22(40)18(15)31;4*1-6-2-4-7(5-3-6)11(8,9)10;1-5(2,3)4;/h3*5-6,13,20,26H,3-4,7-12H2,1-2H3,(H7-,32,33,34,35,36,39,40,41,42,44,45,46,47);4*2-5H,1H3,(H,8,9,10);(H2,1,2,3,4);1H2/t3*20-,26-;;;;;;/m111....../s1

2.1.3 InChI Key

QNMVZYPDWLKAJC-RXVBEKIDSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4(CCCC4)CCNC(=O)C5=C(C(=C(C=C5)O)O)Cl)C(=O)O.CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4(CCCC4)CCNC(=O)C5=C(C(=C(C=C5)O)O)Cl)C(=O)O.CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4(CCCC4)CCNC(=O)C5=C(C(=C(C=C5)O)O)Cl)C(=O)O.O.[O-]S(=O)(=O)[O-]

2.1.5 Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)O.CC1=CC=C(C=C1)S(=O)(=O)[O-].CC(O/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[N+]3(CCCC3)CCNC(=O)C4=C(C(=C(C=C4)O)O)Cl)/C5=CSC(=N5)N)(C(=O)O)C.CC(O/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[N+]3(CCCC3)CCNC(=O)C4=C(C(=C(C=C4)O)O)Cl)/C5=CSC(=N5)N)(C(=O)O)C.CC(O/N=C(\C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C[N+]3(CCCC3)CCNC(=O)C4=C(C(=C(C=C4)O)O)Cl)/C5=CSC(=N5)N)(C(=O)O)C.O.[O-]S(=O)(=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Gsk2696266d

2. S-649266d

3. Ttp8lbp45d

4. Cefiderocol Sulfate Tosylate [usan]

5. Gsk-2696266d

6. 2135543-94-9

7. Unii-ttp8lbp45d

8. Chembl4297211

9. 1-(((6r,7r)-7-((2z)-2-(2-amino-1,3-thiazol-4-yl)-2-(((2-carboxypropan-2-yl)oxy)imino)acetamido)-2-carboxy-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-1-(2-(2-chloro-3,4-dihydroxybenzamido)ethyl)pyrrolidin-1-ium 4-methylbenzenesulfonate, 4-methylbenzenesulfonic Acid, Sulfate, Hydrate (3:1:1:3:?)

10. Pyrrolidinium, 1-(((6r,7r)-7-(((2z)-2-(2-amino-4-thiazolyl)-2-((1-carboxy- 1-methylethoxy)imino)acetyl)amino)-2-carboxy-8-oxo-5-thia-1- Azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-1-(2-((2-chloro-3,4- Dihydroxybenzoyl)amino)ethyl)-, 4-methylbenzenesulfonate Sulfate, 4-methylbenzenesulfonate, Hydrate (3:1:1:3:?)

2.3 Create Date

2017-12-10

3 Chemical and Physical Properties

Molecular Formula	C₁₁₈H₁₃₈Cl₃N₂₁O₄₇S₁₁
Molecular Weight	3061.6 g/mol
Hydrogen Bond Donor Count	25
Hydrogen Bond Acceptor Count	62
Rotatable Bond Count	42
Exact Mass	3058.508091 g/mol
Monoisotopic Mass	3057.504737 g/mol
Topological Polar Surface Area	1270 Å²
Heavy Atom Count	200
Formal Charge	0
Complexity	1910
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	9