Desacetyl glutaryl 7-aminocephalosporanic acid

1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(6R,7R)-7-(4-carboxybutanoylamino)-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

2.1.2 InChI

InChI=1S/C13H16N2O7S/c16-4-6-5-23-12-9(11(20)15(12)10(6)13(21)22)14-7(17)2-1-3-8(18)19/h9,12,16H,1-5H2,(H,14,17)(H,18,19)(H,21,22)/t9-,12-/m1/s1

2.1.3 InChI Key

GRQXHIBWEUNUHL-BXKDBHETSA-N

2.1.4 Canonical SMILES

C1C(=C(N2C(S1)C(C2=O)NC(=O)CCCC(=O)O)C(=O)O)CO

2.1.5 Isomeric SMILES

C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CCCC(=O)O)C(=O)O)CO

2.2 Synonyms

2.2.1 MeSH Synonyms

1. D-7-aca

2. Desacetyl Glutaryl 7-aca

3. Desacetyl Glutaryl 7-aminocephalosporanic Acid, Sodium Salt

2.2.2 Depositor-Supplied Synonyms

1. 55779-10-7

2. D-7-aca

3. Desacetyl Glutaryl 7-aca

4. Desacetyl Glutaryl 7aca

5. Schembl7034181

6. Dtxsid30204337

7. (7r)-3-(hydroxymethyl)-7-[(5-hydroxy-1,5-dioxopentyl)amino]cepham-3-ene-4-carboxylic Acid

8. 5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic Acid, 7-((4-carboxy-1-oxobutyl)amino)-3-(hydroxymethyl)-8-oxo-, (6r-trans)-

2.3 Create Date

2006-04-29

3 Chemical and Physical Properties

Molecular Formula	C₁₃H₁₆N₂O₇S
Molecular Weight	344.34 g/mol
XLogP3	-2.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	7
Exact Mass	344.06782203 g/mol
Monoisotopic Mass	344.06782203 g/mol
Topological Polar Surface Area	170 Å²
Heavy Atom Count	23
Formal Charge	0
Complexity	589
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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