ChemSpider 2D Image | (6S,7R)-7-{[(2R)-2-{[(4-Hydroxy-6-methyl-3-pyridinyl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbox ylic acid | C25H24N8O7S2

(6S,7R)-7-{[(2R)-2-{[(4-Hydroxy-6-methyl-3-pyridinyl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbox ylic acid

  • Molecular FormulaC25H24N8O7S2
  • Average mass612.638 Da
  • Monoisotopic mass612.120911 Da
  • ChemSpider ID128926254

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(6S,7R)-7-{[(2R)-2-{[(4-Hydroxy-6-methyl-3-pyridinyl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carbons äure [German] [ACD/IUPAC Name]
(6S,7R)-7-{[(2R)-2-{[(4-Hydroxy-6-methyl-3-pyridinyl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}-3-{[(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbox ylic acid [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-2-[[(4-hydroxy-6-methyl-3-pyridinyl)carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[[(1-methyl-1H-tetrazol-5-yl)thio]methyl]-8-oxo-, (6S,7R)- [ACD/Index Name]
Acide (6S,7R)-7-{[(2R)-2-{[(4-hydroxy-6-méthyl-3-pyridinyl)carbonyl]amino}-2-(4-hydroxyphényl)acétyl]amino}-3-{[(1-méthyl-1H-tétrazol-5-yl)sulfanyl]méthyl}-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2- carboxylique [French] [ACD/IUPAC Name]
(7R)-7-[[(2R)-2-(4-hydroxyphenyl)-2-[(6-methyl-4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
70797-11-4 [RN]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.822
Molar Refractivity: 152.5±0.5 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 1.13
ACD/LogD (pH 5.5): -2.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 263 Å2
Polarizability: 60.4±0.5 10-24cm3
Surface Tension: 83.2±7.0 dyne/cm
Molar Volume: 349.7±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement