ChemSpider 2D Image | 1-(Dimethylamino)-3-{[(3R,4aR,5S,6S,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-5-yl]oxy}-2-propanyl acetate | C27H45NO8

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

  • Molecular FormulaC27H45NO8
  • Average mass511.648 Da
  • Monoisotopic mass511.314514 Da
  • ChemSpider ID8778061

  • defined stereocentres - 7 of 9 defined stereocentres

More details:

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

1-(Dimethylamino)-3-{[(3R,4aR,5S,6S,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-5-yl]oxy}-2-propanyl acetate [ACD/IUPAC Name]
1-(Dimethylamino)-3-{[(3R,4aR,5S,6S,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyldodecahydro-1H-benzo[f]chromen-5-yl]oxy}-2-propanyl-acetat [German] [ACD/IUPAC Name]
1H-Naphtho[2,1-b]pyran-1-one, 5-[2-(acetyloxy)-3-(dimethylamino)propoxy]-3-ethenyldodecahydro-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-, (3R,4aR,5S,6S,10S,10aR,10bS)- [ACD/Index Name]
Acétate de 1-(diméthylamino)-3-{[(3R,4aR,5S,6S,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentaméthyl-1-oxo-3-vinyldodécahydro-1H-benzo[f]chromén-5-yl]oxy}-2-propanyle [French] [ACD/IUPAC 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: 612.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.0 mmHg at 25°C
Enthalpy of Vaporization: 104.3±6.0 kJ/mol
Flash Point: 324.4±31.5 °C
Index of Refraction: 1.546
Molar Refractivity: 134.6±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.43
ACD/LogD (pH 7.4): 2.35
ACD/BCF (pH 7.4): 20.52
ACD/KOC (pH 7.4): 155.12
Polar Surface Area: 126 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 424.7±5.0 cm3

Click to predict properties on the Chemicalize site


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