Metabolite Desacetyl-cefotaxime
- Name
- Desacetyl-cefotaxime
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 6E65O1Y1P8
- CAS number
- Not Available
- Weight
- Average: 413.429
Monoisotopic: 413.046374617 - Chemical Formula
- C14H15N5O6S2
- InChI Key
- FHYWAOQGXIZAAF-GHXIOONMSA-N
- 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
- IUPAC Name
- (6R,7R)-7-{[(2Z)-1-hydroxy-2-(2-imino-2,3-dihydro-1,3-thiazol-4-yl)-2-(methoxyimino)ethylidene]amino}-3-(hydroxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
- SMILES
- [H][C@]12SCC(CO)=C(N1C(=O)[C@@]2([H])N=C(O)C(=N/OC)\C1=CSC(=N)N1)C(O)=O
- Reactions
- Cefotaxime Desacetyl-cefotaxime
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 208.2505539 predictedDarkChem Lite v0.1.0 [M-H]- 189.2972 predictedDeepCCS 1.0 (2019) [M+H]+ 208.0384539 predictedDarkChem Lite v0.1.0 [M+H]+ 191.69276 predictedDeepCCS 1.0 (2019) [M+Na]+ 207.7703539 predictedDarkChem Lite v0.1.0 [M+Na]+ 197.60527 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0041868
- ChemSpider
- 7850687
- ZINC
- ZINC000026249456
- Predicted Properties
Property Value Source Water Solubility 0.165 mg/mL ALOGPS logP 0.06 ALOGPS logP -2.2 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 2.74 Chemaxon pKa (Strongest Basic) 9.84 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 10 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 167.9 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 109.27 m3·mol-1 Chemaxon Polarizability 39.03 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon