ChemSpider 2D Image | 1-O-{[(4R,5R,8R)-2-{[(6-Deoxy-4-O-methylhexopyranosyl)oxy]methyl}-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.0~2,11~.0~4,8~]tridec-12-en-1-yl]carbonyl}hexopyranose | C33H50O13

1-O-{[(4R,5R,8R)-2-{[(6-Deoxy-4-O-methylhexopyranosyl)oxy]methyl}-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-en-1-yl]carbonyl}hexopyranose

  • Molecular FormulaC33H50O13
  • Average mass654.742 Da
  • Monoisotopic mass654.325134 Da
  • ChemSpider ID78445377

  • defined stereocentres - 3 of 17 defined stereocentres

More details:

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

1-O-{[(4R,5R,8R)-2-{[(6-Deoxy-4-O-methylhexopyranosyl)oxy]methyl}-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-en-1-yl]carbonyl}hexopyranose [ACD/IUPAC Name]
1-O-{[(4R,5R,8R)-2-{[(6-Desoxy-4-O-methylhexopyranosyl)oxy]methyl}-9-formyl-13-isopropyl-5-methyltetracyclo[7.4.0.02,11.04,8]tridec-12-en-1-yl]carbonyl}hexopyranose [German] [ACD/IUPAC Name]
1-O-{[(4R,5R,8R)-2-{[(6-Désoxy-4-O-méthylhexopyranosyl)oxy]méthyl}-9-formyl-13-isopropyl-5-méthyltétracyclo[7.4.0.02,11.04,8]tridéc-12-én-1-yl]carbonyl}hexopyranose [French] [ACD/IUPAC Name]
Hexopyranose, 1-O-[[(4aR,7R,7aR)-8a-[[(6-deoxy-4-O-methylhexopyranosyl)oxy]methyl]-4-formyl-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methylethyl)-1,4-methano-s-indacen-3a(1H)-yl]carbonyl]- [ACD/Index Name]
Sordarin-1-glucose ester

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

Density: 1.4±0.1 g/cm3
Boiling Point: 770.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.0 mmHg at 25°C
Enthalpy of Vaporization: 127.9±6.0 kJ/mol
Flash Point: 238.9±26.4 °C
Index of Refraction: 1.606
Molar Refractivity: 160.4±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.83
ACD/KOC (pH 5.5): 251.33
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.83
ACD/KOC (pH 7.4): 251.32
Polar Surface Area: 202 Å2
Polarizability: 63.6±0.5 10-24cm3
Surface Tension: 67.9±5.0 dyne/cm
Molar Volume: 465.2±5.0 cm3

Click to predict properties on the Chemicalize site


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