ChemSpider 2D Image | (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-Acetoxy-3-(acetoxymethyl)-4a,7b-dihydroxy-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 12-[methyl(7-nitro- 2,1,3-benzoxadiazol-4-yl)amino]dodecanoate | C43H58N4O12

(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-Acetoxy-3-(acetoxymethyl)-4a,7b-dihydroxy-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 12-[methyl(7-nitro- 2,1,3-benzoxadiazol-4-yl)amino]dodecanoate

  • Molecular FormulaC43H58N4O12
  • Average mass822.940 Da
  • Monoisotopic mass822.405151 Da
  • ChemSpider ID116623

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-Acetoxy-3-(acetoxymethyl)-4a,7b-dihydroxy-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 12-[methyl(7-nitro- 2,1,3-benzoxadiazol-4-yl)amino]dodecanoate [ACD/IUPAC Name]
(1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-Acetoxy-3-(acetoxymethyl)-4a,7b-dihydroxy-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-12-[methyl(7-nitro- 2,1,3-benzoxadiazol-4-yl)amino]dodecanoat [German] [ACD/IUPAC Name]
12-[Méthyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]dodécanoate de (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-acétoxy-3-(acétoxyméthyl)-4a,7b-dihydroxy-1,1,6,8-tétraméthyl-5-oxo-1a,1b,4,4a,5,7a,7b,8,9,9a-décahy dro-1H-cyclopropa[3,4]benzo[1,2-e]azulén-9-yle [French] [ACD/IUPAC Name]
Dodecanoic acid, 12-[methyl(7-nitro-2,1,3-benzoxadiazol-4-yl)amino]-, (1aR,1bS,4aR,7aS,7bS,8R,9R,9aS)-9a-(acetyloxy)-3-[(acetyloxy)methyl]-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,1,6,8-t etramethyl-5-oxo-1H-cyclopropa[3,4]benz[1,2-e]azulen-9-yl ester [ACD/Index Name]
(1aR-(1aα,1bβ,4aβ,7aα,7bα,8α,9β,9aα))-9a-(Acetyloxy)-3-((acetyloxy)methyl)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl 12-(methyl(7-nitro-4-benzofurazanyl)amino)dodecanoate
137034-69-6 [RN]
Dodecanoic acid, 12-(methyl(7-nitro-4-benzofurazanyl)amino)-, 9a-(acetyloxy)-3-((acetyloxy)methyl)-1a,1b,4,4a,5,7a,7b,8,9,9a-decahydro-4a,7b-dihydroxy-1,1,6,8-tetramethyl-5-oxo-1H-cyclopropa(3,4)benz(1,2-e)azulen-9-yl ester, (1aR-(1aα,1bβ,4aβ,7aα,7bα,8α,9β,9aα))-
Nbd-tpa
Phorbol-13-acetate-12-N-methyl-N-4-(N,N'-di(2-hydroxyethyl)amino)-7-nitrobenz-2-oxa-1,3-diazole-aminododecanoate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 863.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 131.4±3.0 kJ/mol
Flash Point: 475.9±37.1 °C
Index of Refraction: 1.602
Molar Refractivity: 213.5±0.4 cm3
#H bond acceptors: 16
#H bond donors: 2
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 3
ACD/LogP: 7.64
ACD/LogD (pH 5.5): 7.39
ACD/BCF (pH 5.5): 242419.61
ACD/KOC (pH 5.5): 248798.80
ACD/LogD (pH 7.4): 7.39
ACD/BCF (pH 7.4): 242375.69
ACD/KOC (pH 7.4): 248753.73
Polar Surface Area: 224 Å2
Polarizability: 84.6±0.5 10-24cm3
Surface Tension: 64.2±5.0 dyne/cm
Molar Volume: 622.3±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement