ChemSpider 2D Image | (3beta,12beta,14beta)-3-[(2,6-Dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl)oxy]-14-hydroxy-20-oxopregn-5-en-12-yl (2E)-2-methyl-2-butenoate | C33H50O8

(3β,12β,14β)-3-[(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 FormulaC33H50O8
  • Average mass574.745 Da
  • Monoisotopic mass574.350586 Da
  • ChemSpider ID57641781
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 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-[(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-[(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-[(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-[(2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl)oxy]-14-hydroxy-20-oxopregn-5-en-12-yl ester, (2E)- [ACD/Index Name]
957217-39-9 [RN]
Pregn-5-en-20-one, 3-[(2,6-dideoxy-3-O-methyl-[β]-D-ribo-hexopyranosyl)oxy]-14-hydroxy-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-, (3[β],12[β],14[β])-

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 670.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.6 mmHg at 25°C
Enthalpy of Vaporization: 112.7±6.0 kJ/mol
Flash Point: 205.7±25.0 °C
Index of Refraction: 1.557
Molar Refractivity: 154.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 953.75
ACD/KOC (pH 5.5): 4723.67
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 953.75
ACD/KOC (pH 7.4): 4723.67
Polar Surface Area: 112 Å2
Polarizability: 61.1±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 478.7±5.0 cm3

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