ChemSpider 2D Image | (4aS,6aR,6aS,6bR,9R,10S,12aR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid | C35H56O8

(4aS,6aR,6aS,6bR,9R,10S,12aR,14bR)-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5R)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

  • Molecular FormulaC35H56O8
  • Average mass604.814 Da
  • Monoisotopic mass604.397522 Da
  • ChemSpider ID9019609

  • defined stereocentres - 12 of 13 defined stereocentres

More details:

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

(3β,5ξ,18α)-23-Hydroxy-3-(β-D-xylopyranosyloxy)olean-12-en-28-säure [German] [ACD/IUPAC Name]
Acide (3β,5ξ,18α)-23-hydroxy-3-(β-D-xylopyranosyloxy)oléan-12-én-28-oïque [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 719.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.3 mmHg at 25°C
Enthalpy of Vaporization: 120.1±6.0 kJ/mol
Flash Point: 219.7±26.4 °C
Index of Refraction: 1.589
Molar Refractivity: 162.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 7.75
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 9661.31
ACD/KOC (pH 5.5): 13548.14
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 152.05
ACD/KOC (pH 7.4): 213.22
Polar Surface Area: 137 Å2
Polarizability: 64.5±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 482.4±5.0 cm3

Click to predict properties on the Chemicalize site


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