ChemSpider 2D Image | (2R,3R,4aR,4bS,7R,8aR)-3-Hydroxy-4a-methyl-7-(2-methyl-3-furyl)-8-oxo-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-2-phenanthrenyl 2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-beta-D-
ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-alpha-L-xylo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-beta-D-ribo-hexopyranoside | C47H72O16

(2R,3R,4aR,4bS,7R,8aR)-3-Hydroxy-4a-methyl-7-(2-methyl-3-furyl)-8-oxo-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-2-phenanthrenyl 2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-β-D- ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-α-L-xylo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranoside

  • Molecular FormulaC47H72O16
  • Average mass893.065 Da
  • Monoisotopic mass892.482056 Da
  • ChemSpider ID17252023
  • defined stereocentres - 22 of 22 defined stereocentres


More details:






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

(2R,3R,4aR,4bS,7R,8aR)-3-Hydroxy-4a-methyl-7-(2-methyl-3-furyl)-8-oxo-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-2-phenanthrenyl 2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1->4)-2,6-dideoxy-β-D- ribo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-α-L-xylo-hexopyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranoside [ACD/IUPAC Name]
(2R,3R,4aR,4bS,7R,8aR)-3-Hydroxy-4a-methyl-7-(2-methyl-3-furyl)-8-oxo-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodecahydro-2-phenanthrenyl-2,6-didesoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1->4)-2,6-didesoxy-β- D-ribo-hexopyranosyl-(1->4)-2,6-didesoxy-3-O-methyl-α-L-xylo-hexopyranosyl-(1->4)-2,6-didesoxy-3-O-methyl-β-D-ribo-hexopyranosid [German] [ACD/IUPAC Name]
1(2H)-Phenanthrenone, 7-[[O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-β-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-3-O-methyl-α-L-xylo-hexopyranosyl-(1->4)-2,6-dideox y-3-O-methyl-β-D-ribo-hexopyranosyl]oxy]-3,4,4a,4b,5,6,7,8,10,10a-decahydro-6-hydroxy-4b-methyl-2-(2-methyl-3-furanyl)-, (2R,4aS,4bR,6R,7R,10aR)- [ACD/Index Name]
2,6-Didésoxy-3-O-méthyl-β-D-ribo-hexopyranosyl-(1->4)-2,6-didésoxy-β-D-ribo-hexopyranosyl-(1->4)-2,6-didésoxy-3-O-méthyl-α-L-xylo-hexopyranosyl-(1->4)-2,6-didésoxy-3-O-méthyl-β-D-ribo-hex opyranoside de (2R,3R,4aR,4bS,7R,8aR)-3-hydroxy-4a-méthyl-7-(2-méthyl-3-furyl)-8-oxo-1,2,3,4,4a,4b,5,6,7,8,8a,9-dodécahydro-2-phénanthrényle [French] [ACD/IUPAC 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: 926.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 141.1±3.0 kJ/mol
Flash Point: 514.0±34.3 °C
Index of Refraction: 1.566
Molar Refractivity: 227.2±0.4 cm3
#H bond acceptors: 16
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 768.02
ACD/KOC (pH 5.5): 4045.30
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 768.02
ACD/KOC (pH 7.4): 4045.30
Polar Surface Area: 192 Å2
Polarizability: 90.1±0.5 10-24cm3
Surface Tension: 54.5±5.0 dyne/cm
Molar Volume: 695.9±5.0 cm3

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