ChemSpider 2D Image | (3beta,12beta,14beta)-3-{[6-Deoxy-3-O-methyl-beta-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(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}-14-hydroxy-20-oxopregn-5-en-12-yl (2E)-2-methyl-2-butenoate | C54H86O18

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

  • Molecular FormulaC54H86O18
  • Average mass1023.250 Da
  • Monoisotopic mass1022.581421 Da
  • ChemSpider ID20564874

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 25 of 25 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-{[6-désoxy-3-O-méthyl-β-D-glucopyranosyl-(1->4)-2,6-didésoxy-3-O-méthyl-β-D-ribo-hexopyranosyl-(1->4)-2,6-didésoxy-3-O-méthyl-β-D-ribo-hex
 opyranosyl-(1->4)-2,6-didésoxy-3-O-méthyl-β-D-ribo-hexopyranosyl]oxy}-14-hydroxy-20-oxoprégn-5-én-12-yle [French] [ACD/IUPAC Name]
(3β,12β,14β)-3-{[6-Deoxy-3-O-methyl-β-D-glucopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(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}-14-hydroxy-20-oxopregn-5-en-12-yl (2E)-2-methyl-2-butenoate [ACD/IUPAC Name]
(3β,12β,14β)-3-{[6-Desoxy-3-O-methyl-β-D-glucopyranosyl-(1->4)-2,6-didesoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1->4)-2,6-didesoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1->4)-2,6-didesox y-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-6-deoxy-3-O-methyl-β-D-glucopyranosyl-(1->4)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-3-O-methyl-β-D-ribo-h
 exopyranosyl-(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: 1.3±0.1 g/cm3
Boiling Point: 961.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 158.8±6.0 kJ/mol
Flash Point: 260.6±27.8 °C
Index of Refraction: 1.556
Molar Refractivity: 262.1±0.4 cm3
#H bond acceptors: 18
#H bond donors: 3
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 7.04
ACD/LogD (pH 5.5): 5.61
ACD/BCF (pH 5.5): 10720.13
ACD/KOC (pH 5.5): 26693.55
ACD/LogD (pH 7.4): 5.61
ACD/BCF (pH 7.4): 10720.07
ACD/KOC (pH 7.4): 26693.41
Polar Surface Area: 215 Å2
Polarizability: 103.9±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 815.7±5.0 cm3

Click to predict properties on the Chemicalize site


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