ChemSpider 2D Image | (2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4-Ethyl-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydro-3-picenyl]oxy}-3,4,5- trihydroxytetrahydro-2H-pyran-2-carboxylic acid | C37H60O8

(2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4-Ethyl-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydro-3-picenyl]oxy}-3,4,5- trihydroxytetrahydro-2H-pyran-2-carboxylic acid

  • Molecular FormulaC37H60O8
  • Average mass632.867 Da
  • Monoisotopic mass632.428833 Da
  • ChemSpider ID9425696

  • defined stereocentres - 15 of 15 defined stereocentres

More details:

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

(2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4-Ethyl-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydro-3-picenyl]oxy}-3,4,5- trihydroxytetrahydro-2H-pyran-2-carbonsäure [German] [ACD/IUPAC Name]
(2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4-Ethyl-9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydro-3-picenyl]oxy}-3,4,5- trihydroxytetrahydro-2H-pyran-2-carboxylic acid [ACD/IUPAC Name]
Acide (2S,3S,4S,5R,6R)-6-{[(3S,4R,4aR,6aR,6bS,8aR,9R,12aR,14aR,14bR)-4-éthyl-9-hydroxy-4,6a,6b,8a,11,11,14b-heptaméthyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydro-3-picényl]oxy}- 3,4,5-trihydroxytétrahydro-2H-pyrane-2-carboxylique [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: 726.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.4 mmHg at 25°C
Enthalpy of Vaporization: 121.2±6.0 kJ/mol
Flash Point: 217.9±26.4 °C
Index of Refraction: 1.581
Molar Refractivity: 171.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 7.57
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 157.06
ACD/KOC (pH 5.5): 205.77
ACD/LogD (pH 7.4): 3.19
ACD/BCF (pH 7.4): 20.01
ACD/KOC (pH 7.4): 26.21
Polar Surface Area: 137 Å2
Polarizability: 68.1±0.5 10-24cm3
Surface Tension: 55.5±5.0 dyne/cm
Molar Volume: 515.7±5.0 cm3

Click to predict properties on the Chemicalize site


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