ChemSpider 2D Image | (3beta,5beta,12beta)-3-[(4-O-{4-O-[(2R,7S)-4-(5-Carboxypentyl)-2-methyl-1,4-oxazepan-7-yl]-2,6-dideoxy-beta-D-ribo-hexopyranosyl}-2,6-dideoxy-beta-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxycard-20(22)- enolide | C47H75NO14

(3β,5β,12β)-3-[(4-O-{4-O-[(2R,7S)-4-(5-Carboxypentyl)-2-methyl-1,4-oxazepan-7-yl]-2,6-dideoxy-β-D-ribo-hexopyranosyl}-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxycard-20(22)- enolide

  • Molecular FormulaC47H75NO14
  • Average mass878.097 Da
  • Monoisotopic mass877.518738 Da
  • ChemSpider ID8186480

  • defined stereocentres - 19 of 19 defined stereocentres

More details:

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

(3β,5β,12β)-3-[(4-O-{4-O-[(2R,7S)-4-(5-Carboxypentyl)-2-methyl-1,4-oxazepan-7-yl]-2,6-dideoxy-β-D-ribo-hexopyranosyl}-2,6-dideoxy-β-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxycard-20(22)- enolide [ACD/IUPAC Name]
(3β,5β,12β)-3-[(4-O-{4-O-[(2R,7S)-4-(5-Carboxypentyl)-2-methyl-1,4-oxazepan-7-yl]-2,6-didesoxy-β-D-ribo-hexopyranosyl}-2,6-didesoxy-β-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxycard-20(22 )-enolid [German] [ACD/IUPAC Name]
(3β,5β,12β)-3-[(4-O-{4-O-[(2R,7S)-4-(5-Carboxypentyl)-2-méthyl-1,4-oxazépan-7-yl]-2,6-didésoxy-β-D-ribo-hexopyranosyl}-2,6-didésoxy-β-D-ribo-hexopyranosyl)oxy]-12,14-dihydroxycard-20(22 )-énolide [French] [ACD/IUPAC Name]
Card-20(22)-enolide, 3-[[4-O-[4-O-[(2R,7S)-4-(5-carboxypentyl)hexahydro-2-methyl-1,4-oxazepin-7-yl]-2,6-dideoxy-β-D-ribo-hexopyranosyl]-2,6-dideoxy-β-D-ribo-hexopyranosyl]oxy]-12,14-dihydroxy-, (3β,5β,12β)- [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: 975.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 161.2±6.0 kJ/mol
Flash Point: 543.9±34.3 °C
Index of Refraction: 1.589
Molar Refractivity: 226.7±0.4 cm3
#H bond acceptors: 15
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.34
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.28
Polar Surface Area: 203 Å2
Polarizability: 89.9±0.5 10-24cm3
Surface Tension: 61.2±5.0 dyne/cm
Molar Volume: 672.6±5.0 cm3

Click to predict properties on the Chemicalize site


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