ChemSpider 2D Image | 2-({(2S,3S,6S,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-carboxylate | C29H35BrN3O6

2-({(2S,3S,6S,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-carboxylate

  • Molecular FormulaC29H35BrN3O6
  • Average mass601.509 Da
  • Monoisotopic mass600.171448 Da
  • ChemSpider ID10061178

  • Charge - Charge

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

2-({(2S,3S,6S,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-carboxylat [German] [ACD/IUPAC Name]
2-({(2S,3S,6S,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-carboxylate [ACD/IUPAC Name]
2-({(2S,3S,6S,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-carboxylate [French] [ACD/IUPAC Name]
4-Benzoxazolecarboxylic acid, 2-[[(2S,3S,6S,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)-, ion(1-) [ACD/Index Name]
76455-82-8 [RN]

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

ZINC04262456 [DBID]

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

Density:
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:
Molar Refractivity:
#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: 130 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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