ChemSpider 2D Image | (1R)-1,5-Anhydro-2,6-dideoxy-1-[(3R,4aR,12bS)-3,4a,8-trihydroxy-12b-{[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-9-tetraphenyl]-D-a rabino-hexitol | C31H36O12

(1R)-1,5-Anhydro-2,6-dideoxy-1-[(3R,4aR,12bS)-3,4a,8-trihydroxy-12b-{[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-9-tetraphenyl]-D-a rabino-hexitol

  • Molecular FormulaC31H36O12
  • Average mass600.610 Da
  • Monoisotopic mass600.220703 Da
  • ChemSpider ID391912

  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1R)-1,5-Anhydro-2,6-dideoxy-1-[(3R,4aR,12bS)-3,4a,8-trihydroxy-12b-{[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-9-tetraphenyl]-D-a rabino-hexitol [ACD/IUPAC Name]
(1R)-1,5-Anhydro-2,6-didesoxy-1-[(3R,4aR,12bS)-3,4a,8-trihydroxy-12b-{[(2S,5S,6S)-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-9-tetraphenyl]-D- arabino-hexitol [German] [ACD/IUPAC Name]
(1R)-1,5-Anhydro-2,6-didésoxy-1-[(3R,4aR,12bS)-3,4a,8-trihydroxy-12b-{[(2S,5S,6S)-5-hydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-3-méthyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-9-tétraphényl]-D- arabino-hexitol [French] [ACD/IUPAC Name]
D-arabino-Hexitol, 1,5-anhydro-2,6-dideoxy-1-C-[(3R,4aR,12bS)-1,2,3,4,4a,7,12,12b-octahydro-3,4a,8-trihydroxy-3-methyl-1,7,12-trioxo-12b-[[(2S,5S,6S)-tetrahydro-5-hydroxy-6-methyl-2H-pyran-2-yl]oxy]be nz[a]anthracen-9-yl]-, (1R)- [ACD/Index Name]

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

100-2 [DBID]
C12408 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 868.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.2±3.0 kJ/mol
Flash Point: 282.8±27.8 °C
Index of Refraction: 1.684
Molar Refractivity: 146.3±0.4 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 10.18
ACD/KOC (pH 5.5): 169.95
ACD/LogD (pH 7.4): 0.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.97
Polar Surface Area: 200 Å2
Polarizability: 58.0±0.5 10-24cm3
Surface Tension: 85.9±5.0 dyne/cm
Molar Volume: 385.4±5.0 cm3

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