ChemSpider 2D Image | (1aR,1bS,4aS,7aR,7bR,8R,9R,9aS)-9a-Acetoxy-7b-hydroxy-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-(methylamino)benzoate | C30H37NO6

(1aR,1bS,4aS,7aR,7bR,8R,9R,9aS)-9a-Acetoxy-7b-hydroxy-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-(methylamino)benzoate

  • Molecular FormulaC30H37NO6
  • Average mass507.618 Da
  • Monoisotopic mass507.262085 Da
  • ChemSpider ID8566958

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1aR,1bS,4aS,7aR,7bR,8R,9R,9aS)-9a-Acetoxy-7b-hydroxy-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-(methylamino)benzoate [ACD/IUPAC Name]
(1aR,1bS,4aS,7aR,7bR,8R,9R,9aS)-9a-Acetoxy-7b-hydroxy-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-(methylamino)benzoat [German] [ACD/IUPAC Name]
2-(Méthylamino)benzoate de (1aR,1bS,4aS,7aR,7bR,8R,9R,9aS)-9a-acétoxy-7b-hydroxy-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-(methylamino)-, (1aR,1bS,4aS,7aR,7bR,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b-hydroxy-1,1,3,6,8-pentamethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester [ACD/Index Name]
(1aR,1bS,4aS,7aR,7bR,8R,9R,9aS)-9a-(acetyloxy)-7b-hydroxy-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-(methylamino)benzoate
12-(2-N-methylaminobenzoyl)-4β,5,20-trideoxyphorbol-13-acetate
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL502401/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 621.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 329.8±31.5 °C
Index of Refraction: 1.599
Molar Refractivity: 138.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 5.81
ACD/BCF (pH 5.5): 15355.13
ACD/KOC (pH 5.5): 34505.40
ACD/LogD (pH 7.4): 5.81
ACD/BCF (pH 7.4): 15382.28
ACD/KOC (pH 7.4): 34566.41
Polar Surface Area: 102 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 403.9±5.0 cm3

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