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Desacetylcefotaxime

CAT: 0607-BA1456-10Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0607-BA1456-10Size:10 mg
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CAS Number
66340-28-1
Form
A solid
Molecular Formula
C14H15N5O6S2
Molecular Weight
413.43
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Desacetylcefotaxime

RN given refers to parent cpd (6R-(6alpha,7alpha(Z)))-isomer

CAS Number66340-28-1
PubChem CID9576239
IUPAC Name(6R,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Molecular FormulaC14H15N5O6S2
Molecular Weight413.4
XLogP-1.9
Topological Polar Surface Area221
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Heavy Atom Count27
Formal Charge0
Complexity729
SMILES
CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CO)C(=O)O
InChI
InChI=1S/C14H15N5O6S2/c1-25-18-7(6-4-27-14(15)16-6)10(21)17-8-11(22)19-9(13(23)24)5(2-20)3-26-12(8)19/h4,8,12,20H,2-3H2,1H3,(H2,15,16)(H,17,21)(H,23,24)/b18-7-/t8-,12-/m1/s1
InChIKey
FHYWAOQGXIZAAF-GHXIOONMSA-N
Chemical Structure
2D Structure
2D structure of Desacetylcefotaxime
CAS: 66340-28-1
CID: 9576239
Formula: C14H15N5O6S2
MW: 413.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight413.4
XLogP3-1.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count6
Exact Mass413.04637556
Monoisotopic Mass413.04637556
Topological Polar Surface Area221 Ų
Heavy Atom Count27
Formal Charge0
Complexity729
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
581582Desacetylcefotaxime
HY-126129RDesacetylcefotaxime (Standard)
CS-O-05961Desacetylcefotaxime Lactone
FD157459-013-Desacetylcefotaxime potassium
T36028-01Desacetylcefotaxime (potassium salt)

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