ChemSpider 2D Image | 2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-[(2-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}ethyl)carbamoyl]benzoic acid | C33H32N4O8S

2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-[(2-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}ethyl)carbamoyl]benzoic acid

  • Molecular FormulaC33H32N4O8S
  • Average mass644.694 Da
  • Monoisotopic mass644.194092 Da
  • ChemSpider ID3765998

More details:

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

2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-[(2-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}ethyl)carbamoyl]benzoesäure [German] [ACD/IUPAC Name]
2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)-5-[(2-{[5-(2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoyl]amino}ethyl)carbamoyl]benzoic acid [ACD/IUPAC Name]
Acide 2-(6-hydroxy-3-oxo-3H-xanthén-9-yl)-5-[(2-{[5-(2-oxohexahydro-1H-thiéno[3,4-d]imidazol-4-yl)pentanoyl]amino}éthyl)carbamoyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-[[[2-[[5-(hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl)-1-oxopentyl]amino]ethyl]amino]carbonyl]-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 1072.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 164.7±3.0 kJ/mol
Flash Point: 602.3±34.3 °C
Index of Refraction: 1.722
Molar Refractivity: 167.5±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 6.47
ACD/KOC (pH 5.5): 53.49
ACD/LogD (pH 7.4): 0.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.58
Polar Surface Area: 208 Å2
Polarizability: 66.4±0.5 10-24cm3
Surface Tension: 85.0±5.0 dyne/cm
Molar Volume: 423.2±5.0 cm3

Click to predict properties on the Chemicalize site


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