ChemSpider 2D Image | 1-O-{(3beta)-3-[(6-Deoxyhexopyranosyl)oxy]-27-hydroxy-27,28-dioxours-12-en-28-yl}hexopyranose | C42H66O14

1-O-{(3β)-3-[(6-Deoxyhexopyranosyl)oxy]-27-hydroxy-27,28-dioxours-12-en-28-yl}hexopyranose

  • Molecular FormulaC42H66O14
  • Average mass794.965 Da
  • Monoisotopic mass794.445251 Da
  • ChemSpider ID346245

  • defined stereocentres - 10 of 20 defined stereocentres

More details:

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

1-O-{(3β)-3-[(6-Deoxyhexopyranosyl)oxy]-27-hydroxy-27,28-dioxours-12-en-28-yl}hexopyranose [ACD/IUPAC Name]
1-O-{(3β)-3-[(6-Desoxyhexopyranosyl)oxy]-27-hydroxy-27,28-dioxours-12-en-28-yl}hexopyranose [German] [ACD/IUPAC Name]
1-O-{(3β)-3-[(6-Désoxyhexopyranosyl)oxy]-27-hydroxy-27,28-dioxours-12-én-28-yl}hexopyranose [French] [ACD/IUPAC Name]
Hexopyranose, 1-O-[(3β)-3-[(6-deoxyhexopyranosyl)oxy]-27-hydroxy-27,28-dioxours-12-en-28-yl]- [ACD/Index Name]

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

NCI60_031825 [DBID]
NSC688227 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 875.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 144.6±6.0 kJ/mol
Flash Point: 256.4±27.8 °C
Index of Refraction: 1.610
Molar Refractivity: 201.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 4
ACD/LogP: 7.08
ACD/LogD (pH 5.5): 4.06
ACD/BCF (pH 5.5): 345.05
ACD/KOC (pH 5.5): 967.77
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 5.80
ACD/KOC (pH 7.4): 16.27
Polar Surface Area: 233 Å2
Polarizability: 79.7±0.5 10-24cm3
Surface Tension: 68.2±5.0 dyne/cm
Molar Volume: 580.1±5.0 cm3

Click to predict properties on the Chemicalize site


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