ChemSpider 2D Image | (1aR,1bS,4S,4aR,7aR,7bR,8R,9R,9aS)-9a-Acetoxy-4,7b-dihydroxy-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)be nzoate | C30H37NO8

(1aR,1bS,4S,4aR,7aR,7bR,8R,9R,9aS)-9a-Acetoxy-4,7b-dihydroxy-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)be nzoate

  • Molecular FormulaC30H37NO8
  • Average mass539.617 Da
  • Monoisotopic mass539.251892 Da
  • ChemSpider ID138821

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1aR,1bS,4S,4aR,7aR,7bR,8R,9R,9aS)-9a-Acetoxy-4,7b-dihydroxy-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)be nzoate [ACD/IUPAC Name]
(1aR,1bS,4S,4aR,7aR,7bR,8R,9R,9aS)-9a-Acetoxy-4,7b-dihydroxy-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)be nzoat [German] [ACD/IUPAC Name]
2-(Méthylamino)benzoate de (1aR,1bS,4S,4aR,7aR,7bR,8R,9R,9aS)-9a-acétoxy-4,7b-dihydroxy-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]az ulén-9-yle [French] [ACD/IUPAC Name]
Benzoic acid, 2-(methylamino)-, (1aR,1bS,4S,4aR,7aR,7bR,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[ 1,2-e]azulen-9-yl ester [ACD/Index Name]
(1aR,1bS,4S,4aR,7aR,7bR,8R,9R,9aS)-9a-(acetyloxy)-4,7b-dihydroxy-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
81345-29-1 [RN]
Benzoic acid, 2-(methylamino)-, (1aR,1bS,4S,4aR,7aR,7bR,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester
Benzoic acid, 2-(methylamino)-, (1aR,1bS,4S,4aR,7aR,7bR,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester81345-29-1
benzoic acid, 2-(methylamino)-, (1aR,1bS,4S,4aR,7aR,7bR,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4,7b-dihydroxy-3-(hydroxymethyl)-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL504966/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 701.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.8±3.0 kJ/mol
Flash Point: 377.9±32.9 °C
Index of Refraction: 1.625
Molar Refractivity: 141.0±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 3.94
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 711.77
ACD/KOC (pH 5.5): 3829.00
ACD/LogD (pH 7.4): 4.06
ACD/BCF (pH 7.4): 713.02
ACD/KOC (pH 7.4): 3835.73
Polar Surface Area: 142 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 62.9±5.0 dyne/cm
Molar Volume: 399.0±5.0 cm3

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