ChemSpider 2D Image | (1R)-1-[(Isopropoxycarbonyl)oxy]ethyl (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-isopropenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate | C22H27N5O8S2

(1R)-1-[(Isopropoxycarbonyl)oxy]ethyl (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-isopropenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

  • Molecular FormulaC22H27N5O8S2
  • Average mass553.609 Da
  • Monoisotopic mass553.130127 Da
  • ChemSpider ID7863540

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1R)-1-[(Isopropoxycarbonyl)oxy]ethyl (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-isopropenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate [ACD/IUPAC Name]
(1R)-1-[(Isopropoxycarbonyl)oxy]ethyl-(6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino}-3-isopropenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-en-2-carboxylat [German] [ACD/IUPAC Name]
(6R,7R)-7-{[(2Z)-2-(2-Amino-1,3-thiazol-4-yl)-2-(méthoxyimino)acétyl]amino}-3-isopropényl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ène-2-carboxylate de (1R)-1-[(isopropoxycarbonyl)oxy]éthyle [French] [ACD/IUPAC Name]
5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2Z)-2-(2-amino-4-thiazolyl)-2-(methoxyimino)-1-oxoethyl]amino]-3-(1-methylethenyl)-8-oxo-, (1R)-1-[[(1-methylethoxy)carbonyl]oxy]ethyl ester , (6R,7R)- [ACD/Index Name]
((1-METHYL)ETHOXYCARBONYLOXY)-ETHYL 7-(2-(2-AMINO-4-THIAZOLE)-2-METHOXYAMINOACETAMIDO)-3-(2-ALLYL)-3-CEPHEM-4-CARBOXYLATE
((1-methyl)ethoxycarbonyloxy)-ethyl 7-(2-(2-amino-4-thiazole)-2-methoxyaminoacetamido)-3-(2-propenyl
((1-Methyl)ethoxycarbonyloxy)-ethyl 7-(2-(2-amino-4-thiazole)-2-methoxyaminoacetamido)-3-(2-propenyl)-3-cephem-4-carboxylate
137778-04-2 [RN]
5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2-amino-4-thiazolyl)(methoxyimino)acetyl)amino)-3-(1-methylethenyl)-8-oxo-, 1-(((1-methylethoxy)carbonyl)oxy)ethyl ester, (6R-(2(R*),6α,7β(Z)))-
Meatmc

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.669
Molar Refractivity: 134.8±0.5 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 2.19
ACD/BCF (pH 5.5): 27.02
ACD/KOC (pH 5.5): 368.19
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 22.47
ACD/KOC (pH 7.4): 306.16
Polar Surface Area: 225 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 361.3±7.0 cm3

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