ChemSpider 2D Image | (3aS,4S,5S,5aR,7R,9aS,12aS,12bR)-11-(Dimethylamino)-4-hydroxy-3,3,5a,7,12b-pentamethyl-9-oxo-7-vinyldecahydro-1H,7H-6,10,12-trioxabenzo[de]phenanthren-5-yl [2-(2-pyridinyl)ethyl]carbamate | C31H45N3O7

(3aS,4S,5S,5aR,7R,9aS,12aS,12bR)-11-(Dimethylamino)-4-hydroxy-3,3,5a,7,12b-pentamethyl-9-oxo-7-vinyldecahydro-1H,7H-6,10,12-trioxabenzo[de]phenanthren-5-yl [2-(2-pyridinyl)ethyl]carbamate

  • Molecular FormulaC31H45N3O7
  • Average mass571.705 Da
  • Monoisotopic mass571.325745 Da
  • ChemSpider ID8754360

  • defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(3aS,4S,5S,5aR,7R,9aS,12aS,12bR)-11-(Dimethylamino)-4-hydroxy-3,3,5a,7,12b-pentamethyl-9-oxo-7-vinyldecahydro-1H,7H-6,10,12-trioxabenzo[de]phenanthren-5-yl [2-(2-pyridinyl)ethyl]carbamate [ACD/IUPAC Name]
(3aS,4S,5S,5aR,7R,9aS,12aS,12bR)-11-(Dimethylamino)-4-hydroxy-3,3,5a,7,12b-pentamethyl-9-oxo-7-vinyldecahydro-1H,7H-6,10,12-trioxabenzo[de]phenanthren-5-yl-[2-(2-pyridinyl)ethyl]carbamat [German] [ACD/IUPAC Name]
[2-(2-Pyridinyl)éthyl]carbamate de (3aS,4S,5S,5aR,7R,9aS,12aS,12bR)-11-(diméthylamino)-4-hydroxy-3,3,5a,7,12b-pentaméthyl-9-oxo-7-vinyldécahydro-1H,7H-6,10,12-trioxabenzo[de]phénanthrén-5-yle [French] [ACD/IUPAC Name]
Carbamic acid, N-[2-(2-pyridinyl)ethyl]-, (2R,4aS,7aS,10aS,10bR,11S,12S,12aR)-6-(dimethylamino)-2-ethenyldecahydro-11-hydroxy-2,10,10,10b,12a-pentamethyl-4-oxo-2H,8H-pyrano[2',3':7,8]naphtho[1,8-de][1 ,3]dioxin-12-yl ester [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: 686.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.7±3.0 kJ/mol
Flash Point: 369.1±31.5 °C
Index of Refraction: 1.579
Molar Refractivity: 152.7±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: 5.69
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3100.66
ACD/KOC (pH 5.5): 9828.23
ACD/LogD (pH 7.4): 5.12
ACD/BCF (pH 7.4): 4558.81
ACD/KOC (pH 7.4): 14450.19
Polar Surface Area: 119 Å2
Polarizability: 60.6±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 459.9±5.0 cm3

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