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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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CHEMISTRY
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ACTIVE PHARMA INGREDIENTS

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Synopsis

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Chemistry

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Also known as: Dtxsid40860903, Db-055329, Ft-0603035

Molecular Formula

C₁₇H₁₇N₇O₈S₄

Molecular Weight

575.6 g/mol

InChI Key

SRZNHPXWXCNNDU-UHFFFAOYSA-N

1 2D Structure

Cefotetan Acid

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 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)

2.1.3 InChI Key

SRZNHPXWXCNNDU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C(=NN=N1)SCC2=C(N3C(C(C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Dtxsid40860903

2. Db-055329

3. Ft-0603035

2.3 Create Date

2005-09-16

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₇N₇O₈S₄
Molecular Weight	575.6 g/mol
XLogP3	0.1
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	9
Exact Mass	575.00214522 g/mol
Monoisotopic Mass	575.00214522 g/mol
Topological Polar Surface Area	321 Å²
Heavy Atom Count	36
Formal Charge	0
Complexity	1090
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1