ChemSpider 2D Image | (3beta,5beta,9xi,17xi)-3-{[4-O-(beta-D-Allopyranosyl)-6-deoxy-beta-D-gulopyranosyl]oxy}-5,14-dihydroxy-19-oxobufa-20,22-dienolide | C36H52O15

(3β,5β,9ξ,17ξ)-3-{[4-O-(β-D-Allopyranosyl)-6-deoxy-β-D-gulopyranosyl]oxy}-5,14-dihydroxy-19-oxobufa-20,22-dienolide

  • Molecular FormulaC36H52O15
  • Average mass724.789 Da
  • Monoisotopic mass724.330627 Da
  • ChemSpider ID4884781

  • defined stereocentres - 16 of 18 defined stereocentres

More details:

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

(3β,5β,9ξ,17ξ)-3-{[4-O-(β-D-Allopyranosyl)-6-deoxy-β-D-gulopyranosyl]oxy}-5,14-dihydroxy-19-oxobufa-20,22-dienolide [ACD/IUPAC Name]
(3β,5β,9ξ,17ξ)-3-{[4-O-(β-D-Allopyranosyl)-6-desoxy-β-D-gulopyranosyl]oxy}-5,14-dihydroxy-19-oxobufa-20,22-dienolid [German] [ACD/IUPAC Name]
(3β,5β,9ξ,17ξ)-3-{[4-O-(β-D-Allopyranosyl)-6-désoxy-β-D-gulopyranosyl]oxy}-5,14-dihydroxy-19-oxobufa-20,22-diénolide [French] [ACD/IUPAC Name]
Bufa-20,22-dienolide, 3-[(4-O-β-D-allopyranosyl-6-deoxy-β-D-gulopyranosyl)oxy]-5,14-dihydroxy-19-oxo-, (3β,5β,9ξ,17ξ)- [ACD/Index Name]
Hellebrin

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

Density: 1.5±0.1 g/cm3
Boiling Point: 931.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 153.7±6.0 kJ/mol
Flash Point: 288.1±27.8 °C
Index of Refraction: 1.648
Molar Refractivity: 175.2±0.4 cm3
#H bond acceptors: 15
#H bond donors: 8
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 3
ACD/LogP: -1.31
ACD/LogD (pH 5.5): -1.62
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.13
ACD/LogD (pH 7.4): -1.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.13
Polar Surface Area: 242 Å2
Polarizability: 69.5±0.5 10-24cm3
Surface Tension: 81.1±5.0 dyne/cm
Molar Volume: 481.9±5.0 cm3

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