ChemSpider 2D Image | (1R,2aR,4aR,6aR,10S,12aR,12bS,14E,14bR)-1-Hydroxy-2a,12a-dimethyl-6-oxo-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-arabino-hexopyranoside | C28H40O9

(1R,2aR,4aR,6aR,10S,12aR,12bS,14E,14bR)-1-Hydroxy-2a,12a-dimethyl-6-oxo-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-arabino-hexopyranoside

  • Molecular FormulaC28H40O9
  • Average mass520.612 Da
  • Monoisotopic mass520.267212 Da
  • ChemSpider ID24713661

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1R,2aR,4aR,6aR,10S,12aR,12bS,14E,14bR)-1-Hydroxy-2a,12a-dimethyl-6-oxo-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-arabino-hexopyranoside [ACD/IUPAC Name]
(1R,2aR,4aR,6aR,10S,12aR,12bS,14E,14bR)-1-Hydroxy-2a,12a-dimethyl-6-oxo-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-arabino-hexopyranosid [German] [ACD/IUPAC Name]
2,6-Didésoxy-3-O-méthyl-β-D-arabino-hexopyranoside de (1R,2aR,4aR,6aR,10S,12aR,12bS,14E,14bR)-1-hydroxy-2a,12a-diméthyl-6-oxo-2a,4,4a,6,6a,7,9,10,11,12,12a,12b,13,14b-tétradécahydro-1H-2,3,5-trioxa pentaléno[1',6':5,6,7]cyclonona[1,2-a]naphtalén-10-yle [French] [ACD/IUPAC Name]
6H-2,3,5-Trioxapentaleno[1',6':5,6,7]cyclonona[1,2-a]naphthalen-6-one, 10-[(2,6-dideoxy-3-O-methyl-β-D-arabino-hexopyranosyl)oxy]-1,2a,4,4a,6a,7,9,10,11,12,12a,12b,13,14b-tetradecahydro-1-hydroxy-2 a,12a-dimethyl-, (1R,2aR,4aR,6aR,10S,12aR,12bS,14E,14bR)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL509742/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 703.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 117.6±6.0 kJ/mol
Flash Point: 230.9±26.4 °C
Index of Refraction: 1.584
Molar Refractivity: 132.2±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.95
ACD/KOC (pH 5.5): 285.86
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.95
ACD/KOC (pH 7.4): 285.85
Polar Surface Area: 113 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 55.1±5.0 dyne/cm
Molar Volume: 394.9±5.0 cm3

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