ChemSpider 2D Image | 2-O-Acetyl-3,4-dideoxy-4-[(3S,3aS,5aR,6S,7S,9R,9aR)-9-hydroxy-6-(1-hydroxy-3-methoxy-3-oxopropyl)-7-isopropenyl-3a,6,9a-trimethyl-3,3a,4,5,5a,6,7,8,9,9a-decahydro-2H-cyclopenta[a]naphthalen-3-yl]-1-C- (2-hydroxy-2-propanyl)-L-threo-pentopyranose | C33H52O9

2-O-Acetyl-3,4-dideoxy-4-[(3S,3aS,5aR,6S,7S,9R,9aR)-9-hydroxy-6-(1-hydroxy-3-methoxy-3-oxopropyl)-7-isopropenyl-3a,6,9a-trimethyl-3,3a,4,5,5a,6,7,8,9,9a-decahydro-2H-cyclopenta[a]naphthalen-3-yl]-1-C- (2-hydroxy-2-propanyl)-L-threo-pentopyranose

  • Molecular FormulaC33H52O9
  • Average mass592.761 Da
  • Monoisotopic mass592.361145 Da
  • ChemSpider ID8921335

  • defined stereocentres - 9 of 11 defined stereocentres

More details:

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

2-O-Acetyl-3,4-dideoxy-4-[(3S,3aS,5aR,6S,7S,9R,9aR)-9-hydroxy-6-(1-hydroxy-3-methoxy-3-oxopropyl)-7-isopropenyl-3a,6,9a-trimethyl-3,3a,4,5,5a,6,7,8,9,9a-decahydro-2H-cyclopenta[a]naphthalen-3-yl]-1-C- (2-hydroxy-2-propanyl)-L-threo-pentopyranose [ACD/IUPAC Name]
2-O-Acétyl-3,4-didésoxy-4-[(3S,3aS,5aR,6S,7S,9R,9aR)-9-hydroxy-6-(1-hydroxy-3-méthoxy-3-oxopropyl)-7-isopropényl-3a,6,9a-triméthyl-3,3a,4,5,5a,6,7,8,9,9a-décahydro-2H-cyclopenta[a]naphtalén-3-yl]-1-C- (2-hydroxy-2-propanyl)-L-thréo-pentopyranose [French] [ACD/IUPAC Name]
2-O-Acetyl-3,4-didesoxy-4-[(3S,3aS,5aR,6S,7S,9R,9aR)-9-hydroxy-6-(1-hydroxy-3-methoxy-3-oxopropyl)-7-isopropenyl-3a,6,9a-trimethyl-3,3a,4,5,5a,6,7,8,9,9a-decahydro-2H-cyclopenta[a]naphthalin-3-yl]-1-C -(2-hydroxy-2-propanyl)-L-threo-pentopyranose [German] [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: 688.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.9 mmHg at 25°C
Enthalpy of Vaporization: 115.4±6.0 kJ/mol
Flash Point: 209.9±25.0 °C
Index of Refraction: 1.559
Molar Refractivity: 157.4±0.4 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 469.62
ACD/KOC (pH 5.5): 2844.73
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 469.62
ACD/KOC (pH 7.4): 2844.71
Polar Surface Area: 143 Å2
Polarizability: 62.4±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 487.5±5.0 cm3

Click to predict properties on the Chemicalize site


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