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

(1aR,1bS,4S,4aR,7aR,7bR,8R,9R,9aS)-9a-Acetoxy-4,7b-dihydroxy-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 FormulaC30H37NO7
  • Average mass523.617 Da
  • Monoisotopic mass523.257019 Da
  • ChemSpider ID138493

  • 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-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,4S,4aR,7aR,7bR,8R,9R,9aS)-9a-Acetoxy-4,7b-dihydroxy-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,4S,4aR,7aR,7bR,8R,9R,9aS)-9a-acétoxy-4,7b-dihydroxy-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,4S,4aR,7aR,7bR,8R,9R,9aS)-9a-(acetyloxy)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4,7b-dihydroxy-1,1,3,6,8-pentamethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-y l ester [ACD/Index Name]
(1aR,1bS,4S,4aR,7aR,7bR,8R,9R,9aS)-9a-(acetyloxy)-4,7b-dihydroxy-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
81345-28-0 [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-1,1,3,6,8-pentamethyl-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-4,7b-dihydroxy-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))-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL505667/
sapintoxin C

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

Density: 1.3±0.1 g/cm3
Boiling Point: 657.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 351.6±31.5 °C
Index of Refraction: 1.611
Molar Refractivity: 139.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2967.63
ACD/KOC (pH 5.5): 10639.62
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2972.85
ACD/KOC (pH 7.4): 10658.33
Polar Surface Area: 122 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 401.8±5.0 cm3

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