ChemSpider 2D Image | Methyl (3S)-3-acetoxy-3-{(3S,3aS,5aR,6S,9R,9aR)-7-isopropenyl-9-[(methoxycarbonyl)oxy]-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methyl-1-propen-1-yl)tetrahydro-3-furanyl]-3,3a,4,5,5a,6,7,8,9,9a-decahydro-2H- cyclopenta[a]naphthalen-6-yl}propanoate | C35H52O8

Methyl (3S)-3-acetoxy-3-{(3S,3aS,5aR,6S,9R,9aR)-7-isopropenyl-9-[(methoxycarbonyl)oxy]-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methyl-1-propen-1-yl)tetrahydro-3-furanyl]-3,3a,4,5,5a,6,7,8,9,9a-decahydro-2H- cyclopenta[a]naphthalen-6-yl}propanoate

  • Molecular FormulaC35H52O8
  • Average mass600.783 Da
  • Monoisotopic mass600.366211 Da
  • ChemSpider ID8921475

  • defined stereocentres - 9 of 10 defined stereocentres

More details:

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

(3S)-3-Acétoxy-3-{(3S,3aS,5aR,6S,9R,9aR)-7-isopropényl-9-[(méthoxycarbonyl)oxy]-3a,6,9a-triméthyl-3-[(3S,5S)-5-(2-méthyl-1-propén-1-yl)tétrahydro-3-furanyl]-3,3a,4,5,5a,6,7,8,9,9a-décahydro-2H-cyclope nta[a]naphtalén-6-yl}propanoate de méthyle [French] [ACD/IUPAC Name]
2H-Benz[e]indene-6-propanoic acid, β-(acetyloxy)-3,3a,4,5,5a,6,7,8,9,9a-decahydro-9-[(methoxycarbonyl)oxy]-3a,6,9a-trimethyl-7-(1-methylethenyl)-3-[(3S,5S)-tetrahydro-5-(2-methyl-1-propen-1-yl)-3-f uranyl]-, methyl ester, (βS,3S,3aS,5aR,6S,9R,9aR)- [ACD/Index Name]
Methyl (3S)-3-acetoxy-3-{(3S,3aS,5aR,6S,9R,9aR)-7-isopropenyl-9-[(methoxycarbonyl)oxy]-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methyl-1-propen-1-yl)tetrahydro-3-furanyl]-3,3a,4,5,5a,6,7,8,9,9a-decahydro-2H- cyclopenta[a]naphthalen-6-yl}propanoate [ACD/IUPAC Name]
Methyl-(3S)-3-acetoxy-3-{(3S,3aS,5aR,6S,9R,9aR)-7-isopropenyl-9-[(methoxycarbonyl)oxy]-3a,6,9a-trimethyl-3-[(3S,5S)-5-(2-methyl-1-propen-1-yl)tetrahydro-3-furanyl]-3,3a,4,5,5a,6,7,8,9,9a-decahydro-2H- cyclopenta[a]naphthalin-6-yl}propanoat [German] [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: 612.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 249.4±31.5 °C
Index of Refraction: 1.528
Molar Refractivity: 163.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 7.95
ACD/LogD (pH 5.5): 7.75
ACD/BCF (pH 5.5): 456349.38
ACD/KOC (pH 5.5): 391288.31
ACD/LogD (pH 7.4): 7.75
ACD/BCF (pH 7.4): 456349.38
ACD/KOC (pH 7.4): 391288.31
Polar Surface Area: 97 Å2
Polarizability: 64.9±0.5 10-24cm3
Surface Tension: 42.7±5.0 dyne/cm
Molar Volume: 531.8±5.0 cm3

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