ChemSpider 2D Image | 1-O-[3-(5-Carboxy-2-pyridinyl)-5-fluorophenyl]-6-O-[4-({[(5-carboxy-2-pyridinyl)sulfanyl]acetyl}amino)-2-chloro-5-methoxyphenyl]-D-mannitol | C33H31ClFN3O12S

1-O-[3-(5-Carboxy-2-pyridinyl)-5-fluorophenyl]-6-O-[4-({[(5-carboxy-2-pyridinyl)sulfanyl]acetyl}amino)-2-chloro-5-methoxyphenyl]-D-mannitol

  • Molecular FormulaC33H31ClFN3O12S
  • Average mass748.128 Da
  • Monoisotopic mass747.130127 Da
  • ChemSpider ID29395443

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-O-[3-(5-Carboxy-2-pyridinyl)-5-fluorophenyl]-6-O-[4-({[(5-carboxy-2-pyridinyl)sulfanyl]acetyl}amino)-2-chloro-5-methoxyphenyl]-D-mannitol [ACD/IUPAC Name]
1-O-[3-(5-Carboxy-2-pyridinyl)-5-fluorophényl]-6-O-[4-({2-[(5-carboxy-2-pyridinyl)sulfanyl]acétyl}amino)-2-chloro-5-méthoxyphényl]-D-mannitol [French] [ACD/IUPAC Name]
1-O-[3-(5-Carboxy-2-pyridinyl)-5-fluorphenyl]-6-O-[4-({[(5-carboxy-2-pyridinyl)sulfanyl]acetyl}amino)-2-chlor-5-methoxyphenyl]-D-mannitol [German] [ACD/IUPAC Name]
1-O-[3-(5-Carboxypyridin-2-Yl)-5-Fluorophenyl]-6-O-[4-({[(5-Carboxypyridin-2-Yl)sulfanyl]acetyl}amino)-2-Chloro-5-Methoxyphenyl]-D-Mannitol
D-Mannitol, 1-O-[3-(5-carboxy-2-pyridinyl)-5-fluorophenyl]-6-O-[4-[[2-[(5-carboxy-2-pyridinyl)thio]acetyl]amino]-2-chloro-5-methoxyphenyl]- [ACD/Index Name]
1E4

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1118.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 172.4±3.0 kJ/mol
Flash Point: 630.2±34.3 °C
Index of Refraction: 1.704
Molar Refractivity: 178.7±0.4 cm3
#H bond acceptors: 15
#H bond donors: 7
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 2.60
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 263 Å2
Polarizability: 70.8±0.5 10-24cm3
Surface Tension: 96.7±5.0 dyne/cm
Molar Volume: 460.4±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement