ChemSpider 2D Image | (1R,2S,4aR,4bR,6'R,7R,8S,10aR)-1-Hydroxy-7-(hydroxymethyl)-6'-[(2R)-1-hydroxy-2-propanyl]-4a,4b,7,10a-tetramethyloctadecahydro-1H,4'H-spiro[chrysene-2,3'-pyran]-8-yl 2-O-beta-D-xylopyranosyl-beta-D-gl
ucopyranoside | C41H70O14

(1R,2S,4aR,4bR,6'R,7R,8S,10aR)-1-Hydroxy-7-(hydroxymethyl)-6'-[(2R)-1-hydroxy-2-propanyl]-4a,4b,7,10a-tetramethyloctadecahydro-1H,4'H-spiro[chrysene-2,3'-pyran]-8-yl 2-O-β-D-xylopyranosyl-β-D-gl ucopyranoside

  • Molecular FormulaC41H70O14
  • Average mass786.986 Da
  • Monoisotopic mass786.476563 Da
  • ChemSpider ID8503401
  • defined stereocentres - 18 of 21 defined stereocentres


More details:






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

(1R,2S,4aR,4bR,6'R,7R,8S,10aR)-1-Hydroxy-7-(hydroxymethyl)-6'-[(2R)-1-hydroxy-2-propanyl]-4a,4b,7,10a-tetramethyloctadecahydro-1H,4'H-spiro[chrysene-2,3'-pyran]-8-yl 2-O-β-D-xylopyranosyl-β-D-gl ucopyranoside [ACD/IUPAC Name]
(1R,2S,4aR,4bR,6'R,7R,8S,10aR)-1-Hydroxy-7-(hydroxymethyl)-6'-[(2R)-1-hydroxy-2-propanyl]-4a,4b,7,10a-tetramethyloctadecahydro-1H,4'H-spiro[chrysene-2,3'-pyran]-8-yl-2-O-β-D-xylopyranosyl-β-D-gl ucopyranosid [German] [ACD/IUPAC Name]
2-O-β-D-Xylopyranosyl-β-D-glucopyranoside de (1R,2S,4aR,4bR,6'R,7R,8S,10aR)-1-hydroxy-7-(hydroxyméthyl)-6'-[(2R)-1-hydroxy-2-propanyl]-4a,4b,7,10a-tétraméthyloctadécahydro-1H,4'H-spiro[chrysene- 2,3'-pyran]-8-yle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, (1R,2S,4aR,4bR,6'R,7R,8S,10aR)-octadecahydro-1-hydroxy-7-(hydroxymethyl)-6'-[(1R)-2-hydroxy-1-methylethyl]-4a,4b,7,10a-tetramethylspiro[chrysene-2(1H),3'(4'H)-[2H]pyran]-8-yl 2 -O-β-D-xylopyranosyl- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 910.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 150.3±6.0 kJ/mol
Flash Point: 504.4±34.3 °C
Index of Refraction: 1.605
Molar Refractivity: 199.8±0.4 cm3
#H bond acceptors: 14
#H bond donors: 9
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 4
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 511.80
ACD/KOC (pH 5.5): 3023.40
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 511.79
ACD/KOC (pH 7.4): 3023.39
Polar Surface Area: 228 Å2
Polarizability: 79.2±0.5 10-24cm3
Surface Tension: 68.5±5.0 dyne/cm
Molar Volume: 580.6±5.0 cm3

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