ChemSpider 2D Image | (1aR,1bS,4aS,7aR,7bR,8R,9R,9aS)-9a-Acetoxy-7b-hydroxy-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-(methylamino)benzoate | C30H37NO7

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

  • Molecular FormulaC30H37NO7
  • Average mass523.617 Da
  • Monoisotopic mass523.257019 Da
  • ChemSpider ID97185

  • 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-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-(methylamino)benzoate [ACD/IUPAC Name]
(1aR,1bS,4aS,7aR,7bR,8R,9R,9aS)-9a-Acetoxy-7b-hydroxy-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-(methylamino)benzoat [German] [ACD/IUPAC Name]
2-(Méthylamino)benzoate de (1aR,1bS,4aS,7aR,7bR,8R,9R,9aS)-9a-acétoxy-7b-hydroxy-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]
79083-69-5 [RN]
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-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]a zulen-9-yl ester [ACD/Index 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-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester
(1aR,1bS,4aS,7aR,7bR,8R,9R,9aS)-9a-(acetyloxy)-7b-hydroxy-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-(methylamino)benzoate
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-3-(hydroxymentyl)-1,1,6,6-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester
Benzoic acid, 2-(methylamino)-, 9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-7b-hydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, (1aR-(1a-α,1b-β,4a-β,7a-α,7b-α,8-α,9-β,9a-α))-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL503534/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 664.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.6±3.0 kJ/mol
Flash Point: 355.5±31.5 °C
Index of Refraction: 1.612
Molar Refractivity: 139.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3161.31
ACD/KOC (pH 5.5): 11132.12
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3166.89
ACD/KOC (pH 7.4): 11151.80
Polar Surface Area: 122 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 58.3±5.0 dyne/cm
Molar Volume: 401.1±5.0 cm3

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