ChemSpider 2D Image | 2-({(E)-[2-({(6R)-2-Carboxy-3-[(1-{2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl}-1-pyrrolidiniumyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl}amino)-1-(2-imino-2,3-dihydro-1,3-thiazol-4-yl )-2-oxoethylidene]amino}oxy)-2-methylpropanoate | C30H34ClN7O10S2

2-({(E)-[2-({(6R)-2-Carboxy-3-[(1-{2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl}-1-pyrrolidiniumyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl}amino)-1-(2-imino-2,3-dihydro-1,3-thiazol-4-yl )-2-oxoethylidene]amino}oxy)-2-methylpropanoate

  • Molecular FormulaC30H34ClN7O10S2
  • Average mass752.215 Da
  • Monoisotopic mass751.149719 Da
  • ChemSpider ID68025212

  • defined stereocentres - 1 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-({(E)-[2-({(6R)-2-Carboxy-3-[(1-{2-[(2-chlor-3,4-dihydroxybenzoyl)amino]ethyl}-1-pyrrolidiniumyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl}amino)-1-(2-imino-2,3-dihydro-1,3-thiazol-4-yl) -2-oxoethyliden]amino}oxy)-2-methylpropanoat [German] [ACD/IUPAC Name]
2-({(E)-[2-({(6R)-2-Carboxy-3-[(1-{2-[(2-chloro-3,4-dihydroxybenzoyl)amino]ethyl}-1-pyrrolidiniumyl)methyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-7-yl}amino)-1-(2-imino-2,3-dihydro-1,3-thiazol-4-yl )-2-oxoethylidene]amino}oxy)-2-methylpropanoate [ACD/IUPAC Name]
2-({(E)-[2-({(6R)-2-Carboxy-3-[(1-{2-[(2-chloro-3,4-dihydroxybenzoyl)amino]éthyl}-1-pyrrolidiniumyl)méthyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-én-7-yl}amino)-1-(2-imino-2,3-dihydro-1,3-thiazol-4-yl )-2-oxoéthylidène]amino}oxy)-2-méthylpropanoate [French] [ACD/IUPAC Name]
Pyrrolidinium, 1-[[(6R)-2-carboxy-7-[[(2E)-2-[(1-carboxy-1-methylethoxy)imino]-2-(2,3-dihydro-2-imino-4-thiazolyl)-1-oxoethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-3-yl]methyl]-1-[2-[(2-chlo ro-3,4-dihydroxybenzoyl)amino]ethyl]-, inner salt [ACD/Index Name]
cefiderocol [INN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 17
#H bond donors: 8
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: -2.18
ACD/LogD (pH 5.5): -1.42
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.30
ACD/LogD (pH 7.4): -1.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.39
Polar Surface Area: 304 Å2
Polarizability:
Surface Tension:
Molar Volume:

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