ChemSpider 2D Image | (3S)-3-(3,4-Dihydroxyphenyl)-8-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl]oxy}-3,4-dihydro-1(2
H)-naphthalenone | C27H32O15

(3S)-3-(3,4-Dihydroxyphenyl)-8-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl]oxy}-3,4-dihydro-1(2 H)-naphthalenone

  • Molecular FormulaC27H32O15
  • Average mass596.534 Da
  • Monoisotopic mass596.174133 Da
  • ChemSpider ID17216350
  • defined stereocentres - 11 of 11 defined stereocentres


More details:






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

(3S)-3-(3,4-Dihydroxyphényl)-8-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6R)-3,4,5,6-tétrahydroxytétrahydro-2H-pyran-2-yl]oxy}méthyl)tétrahydro-2H-pyran-2-yl]oxy}-3,4-dihydro-1(2 H)-naphtalénone [French] [ACD/IUPAC Name]
(3S)-3-(3,4-Dihydroxyphenyl)-8-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl]oxy}-3,4-dihydro-1(2 H)-naphthalenone [ACD/IUPAC Name]
(3S)-3-(3,4-Dihydroxyphenyl)-8-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxytetrahydro-2H-pyran-2-yl]oxy}methyl)tetrahydro-2H-pyran-2-yl]oxy}-3,4-dihydro-1(2 H)-naphthalinon [German] [ACD/IUPAC Name]
(3S)-3-(3,4-dihydroxyphenyl)-8-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-1,2,3,4-tetrahydronaphthalen-1-one
(3S)-3-(3,4-dihydroxyphenyl)-8-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-3,4-dihydro-2H-naphthalen-1-one
13463-28-0 [RN]
hmdb

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

Density: 1.8±0.1 g/cm3
Boiling Point: 956.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 145.9±3.0 kJ/mol
Flash Point: 316.9±27.8 °C
Index of Refraction: 1.751
Molar Refractivity: 137.0±0.4 cm3
#H bond acceptors: 15
#H bond donors: 10
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 2.09
ACD/LogD (pH 5.5): -0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.69
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.31
Polar Surface Area: 256 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 121.7±5.0 dyne/cm
Molar Volume: 335.8±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement