ChemSpider 2D Image | (1aR,1bS,4R,4aS,7aS,7bS,8R,9R,9aS)-9a-Acetoxy-4,4a,7b-trihydroxy-1,1,3,6,8-pentamethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl 2-{[2-(methylamino)benzoyl]am ino}benzoate | C37H42N2O9

(1aR,1bS,4R,4aS,7aS,7bS,8R,9R,9aS)-9a-Acetoxy-4,4a,7b-trihydroxy-1,1,3,6,8-pentamethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl 2-{[2-(methylamino)benzoyl]am ino}benzoate

  • Molecular FormulaC37H42N2O9
  • Average mass658.737 Da
  • Monoisotopic mass658.289001 Da
  • ChemSpider ID129059

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1aR,1bS,4R,4aS,7aS,7bS,8R,9R,9aS)-9a-Acetoxy-4,4a,7b-trihydroxy-1,1,3,6,8-pentamethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl 2-{[2-(methylamino)benzoyl]am ino}benzoate [ACD/IUPAC Name]
(1aR,1bS,4R,4aS,7aS,7bS,8R,9R,9aS)-9a-Acetoxy-4,4a,7b-trihydroxy-1,1,3,6,8-pentamethyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-1H-cyclopropa[3,4]benzo[1,2-e]azulen-9-yl-2-{[2-(methylamino)benzoyl]am ino}benzoat [German] [ACD/IUPAC Name]
2-{[2-(Méthylamino)benzoyl]amino}benzoate de (1aR,1bS,4R,4aS,7aS,7bS,8R,9R,9aS)-9a-acétoxy-4,4a,7b-trihydroxy-1,1,3,6,8-pentaméthyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-décahydro-1H-cyclopropa[3,4]benzo[1, 2-e]azulén-9-yle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[2-(methylamino)benzoyl]amino]-, (1aR,1bS,4R,4aS,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4,4a,7b-trihydroxy-1,1,3,6,8-pentamethyl-5-oxo-1H-cyclopropa[3,4 ]benz[1,2-e]azulen-9-yl ester [ACD/Index Name]
91197-53-4 [RN]
9a-(Acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4,4a,7b-trihydroxy-1,1,3,6,8-pentamethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl 2-((2-(methylamino)benzoyl)amino)benzoate (1aR-(1aα,1bβ,4β,4aβ,7aα,7bα,8α,9β,9aα))-
Benzoic acid, 2-((2-(methylamino)benzoyl)amino)-, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4,4a,7b-trihydroxy-1,1,3,6,8-pentamethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, (1aR-(1aα,1bβ,4β,4aβ,7aα,7bα,8α,9β,9aα))-
Milliamine H

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

Density: 1.4±0.1 g/cm3
Boiling Point: 751.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 114.9±3.0 kJ/mol
Flash Point: 408.4±32.9 °C
Index of Refraction: 1.652
Molar Refractivity: 174.2±0.4 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 6.13
ACD/LogD (pH 5.5): 5.88
ACD/BCF (pH 5.5): 17338.51
ACD/KOC (pH 5.5): 37611.13
ACD/LogD (pH 7.4): 5.88
ACD/BCF (pH 7.4): 17408.75
ACD/KOC (pH 7.4): 37763.49
Polar Surface Area: 171 Å2
Polarizability: 69.0±0.5 10-24cm3
Surface Tension: 67.8±5.0 dyne/cm
Molar Volume: 476.5±5.0 cm3

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