ChemSpider 2D Image | (1xi)-1,5-Anhydro-2,6-dideoxy-1-[(3R,4aR,12bS)-3,4a,8,12b-tetrahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-9-tetraphenyl]-D-arabino-hexitol | C25H26O10

(1ξ)-1,5-Anhydro-2,6-dideoxy-1-[(3R,4aR,12bS)-3,4a,8,12b-tetrahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-9-tetraphenyl]-D-arabino-hexitol

  • Molecular FormulaC25H26O10
  • Average mass486.468 Da
  • Monoisotopic mass486.152588 Da
  • ChemSpider ID78442487
  • defined stereocentres - 6 of 7 defined stereocentres


More details:






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

(1ξ)-1,5-Anhydro-2,6-dideoxy-1-[(3R,4aR,12bS)-3,4a,8,12b-tetrahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-9-tetraphenyl]-D-arabino-hexitol [ACD/IUPAC Name]
(1ξ)-1,5-Anhydro-2,6-didesoxy-1-[(3R,4aR,12bS)-3,4a,8,12b-tetrahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydro-9-tetraphenyl]-D-arabino-hexitol [German] [ACD/IUPAC Name]
(1ξ)-1,5-Anhydro-2,6-didésoxy-1-[(3R,4aR,12bS)-3,4a,8,12b-tétrahydroxy-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-Heξtol, 1,5-anhydro-2,6-dideoxy-1-C-[(3R,4aR,12bS)-1,2,3,4,4a,7,12,12b-octahydro-3,4a,8,12b-tetrahydroxy-3-methyl-1,7,12-trioxobenz[a]anthracen-9-yl]-, (1ξ)- [ACD/Index Name]
Aquayamycin [Wiki]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 782.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.4±3.0 kJ/mol
Flash Point: 268.9±26.4 °C
Index of Refraction: 1.728
Molar Refractivity: 117.1±0.4 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 2.67
ACD/KOC (pH 5.5): 65.50
ACD/LogD (pH 7.4): -0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.57
Polar Surface Area: 182 Å2
Polarizability: 46.4±0.5 10-24cm3
Surface Tension: 99.1±5.0 dyne/cm
Molar Volume: 294.2±5.0 cm3

Click to predict properties on the Chemicalize site






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