Found 1 result

Search term: PFVABXZXYJVGKL (Found by InChIKey (skeleton match))

ChemSpider 2D Image | (3aS,4R,4aR,10aR,11aR)-6,9-Dihydroxy-2,2,11a-trimethyl-5,10-dioxo-3a,4,4a,5,10,10a,11,11a-octahydroanthra[2,3-d][1,3]dioxol-4-yl 2,3,4,6-tetra-O-acetyl-D-glucopyranoside | C32H38O16

(3aS,4R,4aR,10aR,11aR)-6,9-Dihydroxy-2,2,11a-trimethyl-5,10-dioxo-3a,4,4a,5,10,10a,11,11a-octahydroanthra[2,3-d][1,3]dioxol-4-yl 2,3,4,6-tetra-O-acetyl-D-glucopyranoside

  • Molecular FormulaC32H38O16
  • Average mass678.635 Da
  • Monoisotopic mass678.216003 Da
  • ChemSpider ID24535395
  • defined stereocentres - 9 of 10 defined stereocentres


More details:






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

(3aS,4R,4aR,10aR,11aR)-6,9-Dihydroxy-2,2,11a-trimethyl-5,10-dioxo-3a,4,4a,5,10,10a,11,11a-octahydroanthra[2,3-d][1,3]dioxol-4-yl 2,3,4,6-tetra-O-acetyl-D-glucopyranoside [ACD/IUPAC Name]
(3aS,4R,4aR,10aR,11aR)-6,9-Dihydroxy-2,2,11a-trimethyl-5,10-dioxo-3a,4,4a,5,10,10a,11,11a-octahydroanthra[2,3-d][1,3]dioxol-4-yl-2,3,4,6-tetra-O-acetyl-D-glucopyranosid [German] [ACD/IUPAC Name]
2,3,4,6-Tétra-O-acétyl-D-glucopyranoside de (3aS,4R,4aR,10aR,11aR)-6,9-dihydroxy-2,2,11a-triméthyl-5,10-dioxo-3a,4,4a,5,10,10a,11,11a-octahydroanthra[2,3-d][1,3]dioxol-4-yle [French] [ACD/IUPAC Name]
Anthra[2,3-d]-1,3-dioxole-5,10-dione, 3a,4,4a,10a,11,11a-hexahydro-6,9-dihydroxy-2,2,3a-trimethyl-11-[(2,3,4,6-tetra-O-acetyl-D-glucopyranosyl)oxy]-, (3aR,4aR,10aR,11R,11aS)- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 772.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.4±3.0 kJ/mol
Flash Point: 241.6±26.4 °C
Index of Refraction: 1.587
Molar Refractivity: 156.5±0.4 cm3
#H bond acceptors: 16
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 6.54
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7019.19
ACD/KOC (pH 5.5): 19607.33
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 2763.93
ACD/KOC (pH 7.4): 7720.73
Polar Surface Area: 217 Å2
Polarizability: 62.0±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 465.7±5.0 cm3

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