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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: Cephalosporin c sodium, Spectrum1500836, Hms500b22, Hms1921k10, Ccg-39584

Molecular Formula

C₁₆H₂₀N₃NaO₈S

Molecular Weight

437.4 g/mol

InChI Key

HZWLVUKHUSRPCG-XLCFFBBVSA-M

1 2D Structure

Cephalosporin C Sodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;(7R)-3-(acetyloxymethyl)-7-[(5-amino-5-carboxypentanoyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

2.1.2 InChI

InChI=1S/C16H21N3O8S.Na/c1-7(20)27-5-8-6-28-14-11(13(22)19(14)12(8)16(25)26)18-10(21)4-2-3-9(17)15(23)24;/h9,11,14H,2-6,17H2,1H3,(H,18,21)(H,23,24)(H,25,26);/q;+1/p-1/t9?,11-,14?;/m1./s1

2.1.3 InChI Key

HZWLVUKHUSRPCG-XLCFFBBVSA-M

2.1.4 Canonical SMILES

CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)[O-].[Na+]

2.1.5 Isomeric SMILES

CC(=O)OCC1=C(N2C([C@@H](C2=O)NC(=O)CCCC(C(=O)O)N)SC1)C(=O)[O-].[Na+]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Cephalosporin C Sodium

2. Spectrum1500836

3. Hms500b22

4. Hms1921k10

5. Ccg-39584

2.3 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₂₀N₃NaO₈S
Molecular Weight	437.4 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	10
Exact Mass	437.08688006 g/mol
Monoisotopic Mass	437.08688006 g/mol
Topological Polar Surface Area	205 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	744
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	2
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2