ChemSpider 2D Image | (3S,7R,9S,9aR)-5-Hydroxy-3,6,9-trimethyl-7-(2-methyl-1-propen-1-yl)-2,3,7,8,9,9a-hexahydro-1H-phenalen-4-yl (2xi)-2-O-acetyl-beta-D-threo-pentopyranoside | C27H38O7

(3S,7R,9S,9aR)-5-Hydroxy-3,6,9-trimethyl-7-(2-methyl-1-propen-1-yl)-2,3,7,8,9,9a-hexahydro-1H-phenalen-4-yl (2ξ)-2-O-acetyl-β-D-threo-pentopyranoside

  • Molecular FormulaC27H38O7
  • Average mass474.586 Da
  • Monoisotopic mass474.261749 Da
  • ChemSpider ID26341881

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(2ξ)-2-O-Acétyl-β-D-thréo-pentopyranoside de (3S,7R,9S,9aR)-5-hydroxy-3,6,9-triméthyl-7-(2-méthyl-1-propén-1-yl)-2,3,7,8,9,9a-hexahydro-1H-phénalén-4-yle [French] [ACD/IUPAC Name]
(3S,7R,9S,9aR)-5-Hydroxy-3,6,9-trimethyl-7-(2-methyl-1-propen-1-yl)-2,3,7,8,9,9a-hexahydro-1H-phenalen-4-yl (2ξ)-2-O-acetyl-β-D-threo-pentopyranoside [ACD/IUPAC Name]
(3S,7R,9S,9aR)-5-Hydroxy-3,6,9-trimethyl-7-(2-methyl-1-propen-1-yl)-2,3,7,8,9,9a-hexahydro-1H-phenalen-4-yl-(2ξ)-2-O-acetyl-β-D-threo-pentopyranosid [German] [ACD/IUPAC Name]
β-D-threo-Pentopyranoside, (3S,7R,9S,9aR)-2,3,7,8,9,9a-hexahydro-5-hydroxy-3,6,9-trimethyl-7-(2-methyl-1-propen-1-yl)-1H-phenalen-4-yl, 2-acetate, (2ξ)- [ACD/Index 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: 599.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.9±3.0 kJ/mol
Flash Point: 193.8±23.6 °C
Index of Refraction: 1.587
Molar Refractivity: 127.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.13
ACD/BCF (pH 5.5): 4643.67
ACD/KOC (pH 5.5): 14666.52
ACD/LogD (pH 7.4): 5.13
ACD/BCF (pH 7.4): 4627.54
ACD/KOC (pH 7.4): 14615.58
Polar Surface Area: 105 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 378.9±5.0 cm3

Click to predict properties on the Chemicalize site


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