Ceftobiprole Medocaril

Synopsis, Chemistry

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Also known as:

Molecular Formula

C₂₆H₂₆N₈O₁₁S₂

Molecular Weight

690.7 g/mol

InChI Key

ZVOFDXNPQLQATI-YAIQPWLKSA-N

1 2D Structure

Ceftobiprole Medocaril

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6R,7R)-7-[[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-ylidene)-2-nitrosoacetyl]amino]-3-[(E)-[1-[(3R)-1-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-ylidene]methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

2.1.2 InChI

InChI=1S/C26H26N8O11S2/c1-10-14(45-26(41)44-10)8-43-25(40)32-4-3-13(7-32)33-5-2-11(20(33)36)6-12-9-46-22-16(21(37)34(22)17(12)23(38)39)28-19(35)15(30-42)18-29-24(27)47-31-18/h6,13,16,22,31H,2-5,7-9H2,1H3,(H2,27,29)(H,28,35)(H,38,39)/b11-6+,18-15-/t13-,16-,22-/m1/s1

2.1.3 InChI Key

ZVOFDXNPQLQATI-YAIQPWLKSA-N

2.1.4 Canonical SMILES

CC1=C(OC(=O)O1)COC(=O)N2CCC(C2)N3CCC(=CC4=C(N5C(C(C5=O)NC(=O)C(=C6NSC(=N6)N)N=O)SC4)C(=O)O)C3=O

2.1.5 Isomeric SMILES

CC1=C(OC(=O)O1)COC(=O)N2CC[C@H](C2)N3CC/C(=C\C4=C(N5[C@@H]([C@@H](C5=O)NC(=O)/C(=C\6/NSC(=N6)N)/N=O)SC4)C(=O)O)/C3=O

2.2 Create Date

2006-07-28

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₆N₈O₁₁S₂
Molecular Weight	690.7 g/mol
XLogP3	-0.8
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	16
Rotatable Bond Count	8
Exact Mass	690.11624602 g/mol
Monoisotopic Mass	690.11624602 g/mol
Topological Polar Surface Area	303 A^2
Heavy Atom Count	47
Formal Charge	0
Complexity	1670
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	2
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1