ChemSpider 2D Image | (2aR,14E)-2a,12a-Dimethyl-1,6-dioxo-2a,4,4a,6,6a,7,9,10,11,12,12a,12b,13,14b-tetradecahydro-1H-2,3,5-trioxapentaleno[1',6':5,6,7]cyclonona[1,2-a]naphthalen-10-yl 2,6-dideoxy-3-O-methyl-beta-D-ribo-hex
opyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl-(1->4)-6-deoxy-3-O-methyl-beta-D-glucopyranoside | C42H62O16

(2aR,14E)-2a,12a-Dimethyl-1,6-dioxo-2a,4,4a,6,6a,7,9,10,11,12,12a,12b,13,14b-tetradecahydro-1H-2,3,5-trioxapentaleno[1',6':5,6,7]cyclonona[1,2-a]naphthalen-10-yl 2,6-dideoxy-3-O-methyl-β-D-ribo-hex opyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl-(1->4)-6-deoxy-3-O-methyl-β-D-glucopyranoside

  • Molecular FormulaC42H62O16
  • Average mass822.932 Da
  • Monoisotopic mass822.403809 Da
  • ChemSpider ID9139114
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 20 defined stereocentres


More details:






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

(2aR,14E)-2a,12a-Dimethyl-1,6-dioxo-2a,4,4a,6,6a,7,9,10,11,12,12a,12b,13,14b-tetradecahydro-1H-2,3,5-trioxapentaleno[1',6':5,6,7]cyclonona[1,2-a]naphthalen-10-yl 2,6-dideoxy-3-O-methyl-β-D-ribo-hex opyranosyl-(1->4)-2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl-(1->4)-6-deoxy-3-O-methyl-β-D-glucopyranoside [ACD/IUPAC Name]
(2aR,14E)-2a,12a-Dimethyl-1,6-dioxo-2a,4,4a,6,6a,7,9,10,11,12,12a,12b,13,14b-tetradecahydro-1H-2,3,5-trioxapentaleno[1',6':5,6,7]cyclonona[1,2-a]naphthalin-10-yl-2,6-didesoxy-3-O-methyl-β-D-ribo-he xopyranosyl-(1->4)-2,6-didesoxy-3-O-methyl-α-L-arabino-hexopyranosyl-(1->;4)-6-desoxy-3-O-methyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
1H-2,3,5-Trioxapentaleno[1',6':5,6,7]cyclonona[1,2-a]naphthalene-1,6(2aH)-dione, 10-[[O-2,6-dideoxy-3-O-methyl-β-D-ribo-hexopyranosyl-(1->4)-O-2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl-( 1->4)-6-deoxy-3-O-methyl-β-D-glucopyranosyl]oxy]-4,4a,6a,7,9,10,11,12,12a,12b,13,14b-dodecahydro-2a,12a-dimethyl-, (2aR,14E)- [ACD/Index Name]
2,6-Didésoxy-3-O-méthyl-β-D-ribo-hexopyranosyl-(1->4)-2,6-didésoxy-3-O-méthyl-α-L-arabino-hexopyranosyl-(1->4)-6-désoxy-3-O-méthyl-β-D-glucopyranoside de (2aR,14E)-2a,12a-diméthyl-1,6-dioxo- 2a,4,4a,6,6a,7,9,10,11,12,12a,12b,13,14b-tétradécahydro-1H-2,3,5-trioxapentaléno[1',6':5,6,7]cyclonona[1,2-a]naphtalén-10-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 929.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 153.4±6.0 kJ/mol
Flash Point: 275.2±27.8 °C
Index of Refraction: 1.572
Molar Refractivity: 203.4±0.4 cm3
#H bond acceptors: 16
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 310.02
ACD/KOC (pH 5.5): 2113.20
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 310.02
ACD/KOC (pH 7.4): 2113.19
Polar Surface Area: 185 Å2
Polarizability: 80.6±0.5 10-24cm3
Surface Tension: 55.6±5.0 dyne/cm
Molar Volume: 618.5±5.0 cm3

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