ChemSpider 2D Image | Deglucohellebrin | C30H42O10

Deglucohellebrin

  • Molecular FormulaC30H42O10
  • Average mass562.648 Da
  • Monoisotopic mass562.277771 Da
  • ChemSpider ID24685984

  • defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(3β,5β)-3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-5,14-dihydroxy-19-oxobufa-20,22-dienolide [ACD/IUPAC Name]
(3β,5β)-3-[(6-Desoxy-α-L-mannopyranosyl)oxy]-5,14-dihydroxy-19-oxobufa-20,22-dienolid [German] [ACD/IUPAC Name]
(3β,5β)-3-[(6-Désoxy-α-L-mannopyranosyl)oxy]-5,14-dihydroxy-19-oxobufa-20,22-diénolide [French] [ACD/IUPAC Name]
20300-44-1 [RN]
Bufa-20,22-dienolide, 3-[(6-deoxy-α-L-mannopyranosyl)oxy]-5,14-dihydroxy-19-oxo-, (3β,5β)- [ACD/Index Name]
Deglucohellebrin
(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-Dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde
3-O(α-L-rhamnopyranosyl)-3β,5β,14β-trihydroxy-19-oxo-bufa-20,22-dienolide
CID 44584382
Desglucohellebrin
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 761.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.8 mmHg at 25°C
Enthalpy of Vaporization: 126.6±6.0 kJ/mol
Flash Point: 247.0±26.4 °C
Index of Refraction: 1.629
Molar Refractivity: 141.5±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 25.21
ACD/LogD (pH 7.4): 0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.21
Polar Surface Area: 163 Å2
Polarizability: 56.1±0.5 10-24cm3
Surface Tension: 70.5±5.0 dyne/cm
Molar Volume: 398.1±5.0 cm3

Click to predict properties on the Chemicalize site


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