ChemSpider 2D Image | (2S,5R,6R)-6-{[(2R)-2-(3,4-Dichlorophenyl)-2-methoxyacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid | C17H18Cl2N2O5S

(2S,5R,6R)-6-{[(2R)-2-(3,4-Dichlorophenyl)-2-methoxyacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

  • Molecular FormulaC17H18Cl2N2O5S
  • Average mass433.306 Da
  • Monoisotopic mass432.031342 Da
  • ChemSpider ID34995480
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(2S,5R,6R)-6-{[(2R)-2-(3,4-Dichlorophenyl)-2-methoxyacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid [ACD/IUPAC Name]
(2S,5R,6R)-6-{[(2R)-2-(3,4-Dichlorphenyl)-2-methoxyacetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-carbonsäure [German] [ACD/IUPAC Name]
4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[[(2R)-2-(3,4-dichlorophenyl)-2-methoxyacetyl]amino]-3,3-dimethyl-7-oxo-, (2S,5R,6R)- [ACD/Index Name]
Acide (2S,5R,6R)-6-{[(2R)-2-(3,4-dichlorophényl)-2-méthoxyacétyl]amino}-3,3-diméthyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylique [French] [ACD/IUPAC Name]
1926-49-4 [RN]
217-657-6 [EINECS]
clometocillin [INN]
UNII-YI8LL014GF

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 693.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 106.6±3.0 kJ/mol
Flash Point: 373.0±31.5 °C
Index of Refraction: 1.653
Molar Refractivity: 102.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.03
ACD/LogD (pH 7.4): -0.78
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 69.5±5.0 dyne/cm
Molar Volume: 279.7±5.0 cm3

Click to predict properties on the Chemicalize site






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