ChemSpider 2D Image | 3-[3-(2-Aminoethyl)-1H-indol-1-yl]propyl (3S,3aS,4R,7aR,8aR,8bR,9R,11aS,13aR,13bR,13cS)-4-hydroxy-3,9-diisopropenyl-3a,13a,13b-trimethyl-6-oxooctadecahydrocyclopenta[7,8]phenanthro[10,1-bc]oxepine-11a (1H)-carboxylate | C43H60N2O5

3-[3-(2-Aminoethyl)-1H-indol-1-yl]propyl (3S,3aS,4R,7aR,8aR,8bR,9R,11aS,13aR,13bR,13cS)-4-hydroxy-3,9-diisopropenyl-3a,13a,13b-trimethyl-6-oxooctadecahydrocyclopenta[7,8]phenanthro[10,1-bc]oxepine-11a (1H)-carboxylate

  • Molecular FormulaC43H60N2O5
  • Average mass684.947 Da
  • Monoisotopic mass684.450195 Da
  • ChemSpider ID129243053

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(3S,3aS,4R,7aR,8aR,8bR,9R,11aS,13aR,13bR,13cS)-4-Hydroxy-3,9-diisopropényl-3a,13a,13b-triméthyl-6-oxooctadécahydrocyclopenta[7,8]phénanthro[10,1-bc]oxépine-11a(1H)-carboxylate de 3-[3-(2-aminoéthyl)-1 H-indol-1-yl]propyle [French] [ACD/IUPAC Name]
3-[3-(2-Aminoethyl)-1H-indol-1-yl]propyl (3S,3aS,4R,7aR,8aR,8bR,9R,11aS,13aR,13bR,13cS)-4-hydroxy-3,9-diisopropenyl-3a,13a,13b-trimethyl-6-oxooctadecahydrocyclopenta[7,8]phenanthro[10,1-bc]oxepine-11a (1H)-carboxylate [ACD/IUPAC Name]
3-[3-(2-Aminoethyl)-1H-indol-1-yl]propyl-(3S,3aS,4R,7aR,8aR,8bR,9R,11aS,13aR,13bR,13cS)-4-hydroxy-3,9-diisopropenyl-3a,13a,13b-trimethyl-6-oxooctadecahydrocyclopenta[7,8]phenanthro[10,1-bc]oxepin-11a( 1H)-carboxylat [German] [ACD/IUPAC Name]
Cyclopenta[7,8]phenanthro[10,1-bc]oxepin-11a(1H)-carboxylic acid, octadecahydro-4-hydroxy-3a,13a,13b-trimethyl-3,9-bis(1-methylethenyl)-6-oxo-, 3-[3-(2-aminoethyl)-1H-indol-1-yl]propyl ester, (3S,3aS, 4R,7aR,8aR,8bR,9R,11aS,13aR,13bR,13cS)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 792.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 120.9±3.0 kJ/mol
Flash Point: 433.3±32.9 °C
Index of Refraction: 1.625
Molar Refractivity: 194.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 8.58
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 359.29
ACD/KOC (pH 5.5): 315.70
ACD/LogD (pH 7.4): 5.47
ACD/BCF (pH 7.4): 2443.11
ACD/KOC (pH 7.4): 2146.70
Polar Surface Area: 104 Å2
Polarizability: 77.3±0.5 10-24cm3
Surface Tension: 45.8±7.0 dyne/cm
Molar Volume: 551.3±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement