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Cefiderocol Sulfate Tosylate

CAT: 1596-AR-C06591-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-C06591-01Size:10 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2009350-94-9
Molecular Formula
(3C30H35ClN7O10S2. C7H7O3S. O4S) . 3C7H8O3S
Molecular Weight
3*753.22. 171.34. 95.95. 3*172.20
API Name
Cefiderocol

Chemical Information

Unii-2V3QJ9tge5
CAS Number2009350-94-9
PubChem CID131801106
IUPAC Nametris((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;tris(4-methylbenzenesulfonic acid);sulfate
Molecular FormulaC118H136Cl3N21O46S11
Molecular Weight3043.5
Topological Polar Surface Area1270
Hydrogen Bond Donor Count24
Hydrogen Bond Acceptor Count61
Rotatable Bond Count42
Heavy Atom Count199
Formal Charge0
Complexity1910
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-]S(=O)(=O)[O-]
InChI
InChI=1S/3C30H34ClN7O10S2.4C7H8O3S.H2O4S/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)/t3*20-,26-;;;;;/m111...../s1
InChIKey
LTUONTFKVOUYHB-SDAZKDLGSA-N
Chemical Structure
2D Structure
2D structure of Unii-2V3QJ9tge5
CAS: 2009350-94-9
CID: 131801106
Formula: C118H136Cl3N21O46S11
MW: 3043.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3043.5
Hydrogen Bond Donor Count24
Hydrogen Bond Acceptor Count61
Rotatable Bond Count42
Exact Mass3040.497527
Monoisotopic Mass3039.494172
Topological Polar Surface Area1270 Ų
Heavy Atom Count199
Formal Charge0
Complexity1910
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count3
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count8
Compound Is CanonicalizedYes

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