ChemSpider 2D Image | (3beta,11alpha,12beta,14beta)-3-{[beta-D-Glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-beta-D-allopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo -hexopyranosyl]oxy}-8,14-dihydroxy-20-oxopregn-5-ene-11,12-diyl diacetate | C52H82O23

(3β,11α,12β,14β)-3-{[β-D-Glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-β-D-ribo -hexopyranosyl]oxy}-8,14-dihydroxy-20-oxopregn-5-ene-11,12-diyl diacetate

  • Molecular FormulaC52H82O23
  • Average mass1075.194 Da
  • Monoisotopic mass1074.524658 Da
  • ChemSpider ID9978897

  • defined stereocentres - 27 of 27 defined stereocentres

More details:

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

(3β,11α,12β,14β)-3-{[β-D-Glucopyranosyl-(1->4)-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-β-D-ribo 
-hexopyranosyl]oxy}-8,14-dihydroxy-20-oxopregn-5-ene-11,12-diyl diacetate [ACD/IUPAC Name]
(3β,11α,12β,14β)-3-{[β-D-Glucopyranosyl-(1->4)-6-desoxy-3-O-methyl-β-D-allopyranosyl-(1->4)-2,6-didesoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1->4)-2,6-didesoxy-3-O-methyl-β-D-r 
ibo-hexopyranosyl]oxy}-8,14-dihydroxy-20-oxopregn-5-en-11,12-diyl-diacetat [German] [ACD/IUPAC Name]
Diacétate de (3β,11α,12β,14β)-3-{[β-D-glucopyranosyl-(1->4)-6-désoxy-3-O-méthyl-β-D-allopyranosyl-(1->4)-2,6-didésoxy-3-O-méthyl-β-D-ribo-hexopyranosyl-(1->4)-2,6-didésoxy-3-O-mé
 thyl-β-D-ribo-hexopyranosyl]oxy}-8,14-dihydroxy-20-oxoprégn-5-ène-11,12-diyle [French] [ACD/IUPAC Name]
Pregn-5-en-20-one, 11,12-bis(acetyloxy)-3-[[O-β-D-glucopyranosyl-(1->4)-O-6-deoxy-3-O-methyl-β-D-allopyranosyl-(1->4)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-me ;thyl-β-D-ribo-hexopyranosyl]oxy]-8,14-dihydroxy-, (3β,11α,12β,14β)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1016.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 168.1±6.0 kJ/mol
Flash Point: 278.3±27.8 °C
Index of Refraction: 1.583
Molar Refractivity: 259.4±0.4 cm3
#H bond acceptors: 23
#H bond donors: 7
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 3
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 3.39
ACD/KOC (pH 5.5): 83.46
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 3.39
ACD/KOC (pH 7.4): 83.46
Polar Surface Area: 313 Å2
Polarizability: 102.8±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 776.6±5.0 cm3

Click to predict properties on the Chemicalize site


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