ChemSpider 2D Image | (1aR,1bS,4R,4aS,7aS,7bS,8R,9R,9aS)-9a-Acetoxy-4,4a,7b-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-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-hydroxy benzoyl)amino]benzoate | C36H39NO11

(1aR,1bS,4R,4aS,7aS,7bS,8R,9R,9aS)-9a-Acetoxy-4,4a,7b-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-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-hydroxy benzoyl)amino]benzoate

  • Molecular FormulaC36H39NO11
  • Average mass661.695 Da
  • Monoisotopic mass661.252319 Da
  • ChemSpider ID129062

  • 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-3-(hydroxymethyl)-1,1,6,8-tetramethyl-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-hydroxy benzoyl)amino]benzoate [ACD/IUPAC Name]
(1aR,1bS,4R,4aS,7aS,7bS,8R,9R,9aS)-9a-Acetoxy-4,4a,7b-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-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-hydroxy benzoyl)amino]benzoat [German] [ACD/IUPAC Name]
2-[(2-Hydroxybenzoyl)amino]benzoate de (1aR,1bS,4R,4aS,7aS,7bS,8R,9R,9aS)-9a-acétoxy-4,4a,7b-trihydroxy-3-(hydroxyméthyl)-1,1,6,8-tétraméthyl-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-hydroxybenzoyl)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-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cycl opropa[3,4]benz[1,2-e]azulen-9-yl ester [ACD/Index Name]
91197-54-5 [RN]
9a-(Acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4,4a,7b-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl 2-((2-hydroxybenzoyl)amino)benzoate (1aR-(1aα,1bβ,4β,4aβ,7aα,7bα,8α,9β,9aα))-
Benzoic acid, 2-((2-hydroxybenzoyl)amino)-, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4,4a,7b-trihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, (1aR-(1aα,1bβ,4β,4aβ,7aα,7bα,8α,9β,9aα))-
BENZOIC ACID,2-[(2-HYDROXYBENZOYL)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-3-(HYDROXYMETHYL)-1,1,6,8-TETRAMETHYL-5-OXO-1H-CYCLOPROPA[3,4]BENZ[1,2-E]AZULEN-9-YLESTER (9CI)
Milliamine I

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

Density: 1.5±0.1 g/cm3
Boiling Point: 777.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 118.6±3.0 kJ/mol
Flash Point: 423.8±32.9 °C
Index of Refraction: 1.679
Molar Refractivity: 169.0±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 5.94
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5655.71
ACD/KOC (pH 5.5): 16877.02
ACD/LogD (pH 7.4): 5.16
ACD/BCF (pH 7.4): 4684.65
ACD/KOC (pH 7.4): 13979.33
Polar Surface Area: 200 Å2
Polarizability: 67.0±0.5 10-24cm3
Surface Tension: 78.8±5.0 dyne/cm
Molar Volume: 447.4±5.0 cm3

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