ChemSpider 2D Image | (1S,3S,7S,9aR)-6-Hydroxy-1,4,7-trimethyl-3-(2-methyl-1-propen-1-yl)-2,3,7,8,9,9a-hexahydro-1H-phenalen-5-yl 3,4-di-O-acetyl-alpha-D-arabinopyranoside | C29H40O8

(1S,3S,7S,9aR)-6-Hydroxy-1,4,7-trimethyl-3-(2-methyl-1-propen-1-yl)-2,3,7,8,9,9a-hexahydro-1H-phenalen-5-yl 3,4-di-O-acetyl-α-D-arabinopyranoside

  • Molecular FormulaC29H40O8
  • Average mass516.623 Da
  • Monoisotopic mass516.272339 Da
  • ChemSpider ID9573120

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1S,3S,7S,9aR)-6-Hydroxy-1,4,7-trimethyl-3-(2-methyl-1-propen-1-yl)-2,3,7,8,9,9a-hexahydro-1H-phenalen-5-yl 3,4-di-O-acetyl-α-D-arabinopyranoside [ACD/IUPAC Name]
(1S,3S,7S,9aR)-6-Hydroxy-1,4,7-trimethyl-3-(2-methyl-1-propen-1-yl)-2,3,7,8,9,9a-hexahydro-1H-phenalen-5-yl-3,4-di-O-acetyl-α-D-arabinopyranosid [German] [ACD/IUPAC Name]
3,4-Di-O-acétyl-α-D-arabinopyranoside de (1S,3S,7S,9aR)-6-hydroxy-1,4,7-triméthyl-3-(2-méthyl-1-propén-1-yl)-2,3,7,8,9,9a-hexahydro-1H-phénalén-5-yle [French] [ACD/IUPAC Name]
α-D-Arabinopyranoside, (1S,3S,7S,9aR)-2,3,7,8,9,9a-hexahydro-6-hydroxy-1,4,7-trimethyl-3-(2-methyl-1-propen-1-yl)-1H-phenalen-5-yl, 3,4-diacetate [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL486468/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 587.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.3±3.0 kJ/mol
Flash Point: 183.4±23.6 °C
Index of Refraction: 1.571
Molar Refractivity: 136.9±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 6.03
ACD/LogD (pH 5.5): 5.71
ACD/BCF (pH 5.5): 12796.96
ACD/KOC (pH 5.5): 30300.65
ACD/LogD (pH 7.4): 5.71
ACD/BCF (pH 7.4): 12771.41
ACD/KOC (pH 7.4): 30240.16
Polar Surface Area: 112 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 416.6±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement