ChemSpider 2D Image | 2-({(2S,3S,8S,9R,11R)-8-[(2R)-1-(4-Bromo-1H-pyrrol-2-yl)-1-oxo-2-propanyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undec-2-yl}methyl)-5-(methylamino)-1,3-benzoxazole-4-carboxylic acid | C29H36BrN3O6

2-({(2S,3S,8S,9R,11R)-8-[(2R)-1-(4-Bromo-1H-pyrrol-2-yl)-1-oxo-2-propanyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undec-2-yl}methyl)-5-(methylamino)-1,3-benzoxazole-4-carboxylic acid

  • Molecular FormulaC29H36BrN3O6
  • Average mass602.517 Da
  • Monoisotopic mass601.178711 Da
  • ChemSpider ID2015279

  • defined stereocentres - 5 of 7 defined stereocentres

More details:

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

2-({(2S,3S,8S,9R,11R)-8-[(2R)-1-(4-Brom-1H-pyrrol-2-yl)-1-oxo-2-propanyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undec-2-yl}methyl)-5-(methylamino)-1,3-benzoxazol-4-carbonsäure [German] [ACD/IUPAC Name]
2-({(2S,3S,8S,9R,11R)-8-[(2R)-1-(4-Bromo-1H-pyrrol-2-yl)-1-oxo-2-propanyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undec-2-yl}methyl)-5-(methylamino)-1,3-benzoxazole-4-carboxylic acid [ACD/IUPAC Name]
4-Benzoxazolecarboxylic acid, 2-[[(2S,3S,8S,9R,11R)-8-[(1R)-2-(4-bromo-1H-pyrrol-2-yl)-1-methyl-2-oxoethyl]-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undec-2-yl]methyl]-5-(methylamino)- [ACD/Index Name]
Acide 2-({(2S,3S,8S,9R,11R)-8-[(2R)-1-(4-bromo-1H-pyrrol-2-yl)-1-oxo-2-propanyl]-3,9,11-triméthyl-1,7-dioxaspiro[5.5]undéc-2-yl}méthyl)-5-(méthylamino)-1,3-benzoxazole-4-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 747.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.3±3.0 kJ/mol
Flash Point: 405.8±32.9 °C
Index of Refraction: 1.628
Molar Refractivity: 149.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.58
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 100.36
ACD/KOC (pH 5.5): 183.50
ACD/LogD (pH 7.4): 3.68
ACD/BCF (pH 7.4): 91.24
ACD/KOC (pH 7.4): 166.83
Polar Surface Area: 127 Å2
Polarizability: 59.1±0.5 10-24cm3
Surface Tension: 63.6±5.0 dyne/cm
Molar Volume: 419.5±5.0 cm3

Click to predict properties on the Chemicalize site


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