ChemSpider 2D Image | (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-({[2-(Dimethylamino)ethyl]carbamoyl}oxy)-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-5-yl acetate | C27H44N2O8

(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-({[2-(Dimethylamino)ethyl]carbamoyl}oxy)-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-5-yl acetate

  • Molecular FormulaC27H44N2O8
  • Average mass524.647 Da
  • Monoisotopic mass524.309753 Da
  • ChemSpider ID8753381

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-({[2-(Dimethylamino)ethyl]carbamoyl}oxy)-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-5-yl acetate [ACD/IUPAC Name]
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-({[2-(Dimethylamino)ethyl]carbamoyl}oxy)-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-5-yl-acetat [German] [ACD/IUPAC Name]
(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-({[2-(dimethylamino)ethyl]carbamoyl}oxy)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxododecahydro-1H-benzo[f]chromen-5-yl acetate
Acétate de (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-({[2-(diméthylamino)éthyl]carbamoyl}oxy)-10,10b-dihydroxy-3,4a,7,7,10a-pentaméthyl-1-oxo-3-vinyldodécahydro-1H-benzo[f]chromén-5-yle [French] [ACD/IUPAC Name]
Carbamic acid, N-[2-(dimethylamino)ethyl]-, (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-5-(acetyloxy)-3-ethenyldodecahydro-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-1H-naphtho[2,1-b]pyran-6-yl ester [ACD/Index Name]
Acetic acid (3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-(2-dimethylamino-ethylcarbamoyloxy)-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-dodecahydro-benzo[f]chromen-5-yl ester

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

Density: 1.2±0.1 g/cm3
Boiling Point: 615.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.7±6.0 kJ/mol
Flash Point: 326.2±31.5 °C
Index of Refraction: 1.548
Molar Refractivity: 136.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 10.72
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 68.30
ACD/KOC (pH 7.4): 498.67
Polar Surface Area: 135 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 431.1±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement