ChemSpider 2D Image | 2-{(1R,2R,5R)-2-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-1-methyl-5-[(4R,4aR,6S,8aS)-4,4a,6-trihydroxy-8a-methyl-1-oxo-1,4,4a,5,6,7,8,8a-octahydro-2-naphthalenyl]cyclopentyl}ethyl acetate | C30H48O6

2-{(1R,2R,5R)-2-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-1-methyl-5-[(4R,4aR,6S,8aS)-4,4a,6-trihydroxy-8a-methyl-1-oxo-1,4,4a,5,6,7,8,8a-octahydro-2-naphthalenyl]cyclopentyl}ethyl acetate

  • Molecular FormulaC30H48O6
  • Average mass504.698 Da
  • Monoisotopic mass504.345093 Da
  • ChemSpider ID58196487

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

1(4H)-Naphthalenone, 2-[(1R,2R,3R)-2-[2-(acetyloxy)ethyl]-2-methyl-3-[(1R,2E,4R)-1,4,5-trimethyl-2-hexen-1-yl]cyclopentyl]-4a,5,6,7,8,8a-hexahydro-4,4a,6-trihydroxy-8a-methyl-, (4R,4aR,6S,8aS)- [ACD/Index Name]
2-{(1R,2R,5R)-2-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-1-methyl-5-[(4R,4aR,6S,8aS)-4,4a,6-trihydroxy-8a-methyl-1-oxo-1,4,4a,5,6,7,8,8a-octahydro-2-naphthalenyl]cyclopentyl}ethyl acetate [ACD/IUPAC Name]
2-{(1R,2R,5R)-2-[(2R,3E,5R)-5,6-Dimethyl-3-hepten-2-yl]-1-methyl-5-[(4R,4aR,6S,8aS)-4,4a,6-trihydroxy-8a-methyl-1-oxo-1,4,4a,5,6,7,8,8a-octahydro-2-naphthalinyl]cyclopentyl}ethyl-acetat [German] [ACD/IUPAC Name]
Acétate de 2-{(1R,2R,5R)-2-[(2R,3E,5R)-5,6-diméthyl-3-heptén-2-yl]-1-méthyl-5-[(4R,4aR,6S,8aS)-4,4a,6-trihydroxy-8a-méthyl-1-oxo-1,4,4a,5,6,7,8,8a-octahydro-2-naphtalényl]cyclopentyl}éthyle [French] [ACD/IUPAC Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 601.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.6±6.0 kJ/mol
Flash Point: 184.8±25.0 °C
Index of Refraction: 1.543
Molar Refractivity: 140.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 5.83
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4257.66
ACD/KOC (pH 5.5): 13783.32
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4257.63
ACD/KOC (pH 7.4): 13783.21
Polar Surface Area: 104 Å2
Polarizability: 55.9±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 447.1±3.0 cm3

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