ChemSpider 2D Image | (3beta,12beta,14beta)-3-{[beta-D-Glucopyranosyl-(1->6)-beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl]oxy}-14-hydroxy-20-oxopregn-5-en-12-yl (2E)-2-methyl-2-butenoate | C45H70O18

(3β,12β,14β)-3-{[β-D-Glucopyranosyl-(1->6)-β-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl]oxy}-14-hydroxy-20-oxopregn-5-en-12-yl (2E)-2-methyl-2-butenoate

  • Molecular FormulaC45H70O18
  • Average mass899.026 Da
  • Monoisotopic mass898.456238 Da
  • ChemSpider ID20565036

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 22 of 22 defined stereocentres

More details:

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

(2E)-2-Méthyl-2-buténoate de (3β,12β,14β)-3-{[β-D-glucopyranosyl-(1->6)-β-D-glucopyranosyl-(1->4)-2,6-didésoxy-3-O-méthyl-β-D-ribo-hexopyranosyl]oxy}-14-hydroxy-20-oxoprégn-5-én-12-y
 le [French] [ACD/IUPAC Name]
(3β,12β,14β)-3-{[β-D-Glucopyranosyl-(1->6)-β-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl]oxy}-14-hydroxy-20-oxopregn-5-en-12-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
(3β,12β,14β)-3-{[β-D-Glucopyranosyl-(1->6)-β-D-glucopyranosyl-(1->4)-2,6-didesoxy-3-O-methyl-β-D-ribo-hexopyranosyl]oxy}-14-hydroxy-20-oxopregn-5-en-12-yl-(2E)-2-methyl-2-butenoat [German] [ACD/IUPAC Name]
2-Butenoic acid, 2-methyl-, (3β,12β,14β)-3-[[O-β-D-glucopyranosyl-(1->6)-O-β-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl]oxy]-14-hydroxy-20-oxopregn-5-en-12
 -yl ester, (2E)- [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: 971.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 160.5±6.0 kJ/mol
Flash Point: 279.8±27.8 °C
Index of Refraction: 1.602
Molar Refractivity: 221.5±0.4 cm3
#H bond acceptors: 18
#H bond donors: 8
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.12
ACD/KOC (pH 5.5): 155.89
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.12
ACD/KOC (pH 7.4): 155.89
Polar Surface Area: 270 Å2
Polarizability: 87.8±0.5 10-24cm3
Surface Tension: 68.0±5.0 dyne/cm
Molar Volume: 645.5±5.0 cm3

Click to predict properties on the Chemicalize site


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