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3 RELATED EXCIPIENT COMPANIES

3EXCIPIENTS BY APPLICATIONS

Chemistry

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Also known as:
Molecular Formula
C57H64FN13O15
Molecular Weight
1190.2  g/mol
InChI Key
JYEFSHLLTQIXIO-SMNQTINBSA-N

Cetuximab
1 2D Structure

Cetuximab

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-piperidin-1-ylpiperidine-1-carboxylate;5-fluoro-1H-pyrimidine-2,4-dione
2.1.2 InChI
InChI=1S/C33H38N4O6.C20H23N7O7.C4H3FN2O2/c1-3-22-23-16-21(43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;5-2-1-6-4(9)7-3(2)8/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);1H,(H2,6,7,8,9)/t33-;12?,13-;/m00./s1
2.1.3 InChI Key
JYEFSHLLTQIXIO-SMNQTINBSA-N
2.1.4 Canonical SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7.C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O.C1=C(C(=O)NC(=O)N1)F
2.1.5 Isomeric SMILES
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)OC(=O)N6CCC(CC6)N7CCCCC7.C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O.C1=C(C(=O)NC(=O)N1)F
2.2 Create Date
2012-03-21
3 Chemical and Physical Properties
Molecular Weight 1190.2 g/mol
Molecular Formula C57H64FN13O15
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count20
Rotatable Bond Count14
Exact Mass1189.46288655 g/mol
Monoisotopic Mass1189.46288655 g/mol
Topological Polar Surface Area386 A^2
Heavy Atom Count86
Formal Charge0
Complexity2310
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count3

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