ChemSpider 2D Image | Protoaphin-fb | C36H38O16

Protoaphin-fb

  • Molecular FormulaC36H38O16
  • Average mass726.677 Da
  • Monoisotopic mass726.216003 Da
  • ChemSpider ID57427019

  • defined stereocentres - 11 of 11 defined stereocentres

More details:

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

(1R,1'R,3R,3'R,4S,4'S)-4,4',7,7',9',10-Hexahydroxy-1,1',3,3'-tetramethyl-5',10'-dioxo-3,3',4,4',5',10'-hexahydro-1H,1'H-5,6'-bibenzo[g]isochromen-9-yl β-D-glucopyranoside [ACD/IUPAC Name]
(1R,1'R,3R,3'R,4S,4'S)-4,4',7,7',9',10-Hexahydroxy-1,1',3,3'-tetramethyl-5',10'-dioxo-3,3',4,4',5',10'-hexahydro-1H,1'H-5,6'-bibenzo[g]isochromen-9-yl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
[5,6'-Bi-1H-naphtho[2,3-c]pyran]-5',10'-dione, 9-(β-D-glucopyranosyloxy)-3,3',4,4'-tetrahydro-4,4',7,7',9',10-hexahydroxy-1,1',3,3'-tetramethyl-, (1R,1'R,3R,3'R,4S,4'S)- [ACD/Index Name]
Protoaphin-fb
β-D-Glucopyranoside de (1R,1'R,3R,3'R,4S,4'S)-4,4',7,7',9',10-hexahydroxy-1,1',3,3'-tétraméthyl-5',10'-dioxo-3,3',4,4',5',10'-hexahydro-1H,1'H-5,6'-bibenzo[g]isochromén-9-yle [French] [ACD/IUPAC Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 1039.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 159.3±3.0 kJ/mol
Flash Point: 327.7±27.8 °C
Index of Refraction: 1.780
Molar Refractivity: 175.2±0.4 cm3
#H bond acceptors: 16
#H bond donors: 10
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.28
ACD/KOC (pH 5.5): 33.35
ACD/LogD (pH 7.4): -2.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 273 Å2
Polarizability: 69.4±0.5 10-24cm3
Surface Tension: 115.8±5.0 dyne/cm
Molar Volume: 417.4±5.0 cm3

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