ChemSpider 2D Image | (2R,3S,4S,4aR,6aS,7S)-4a,6a-Dimethyl-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-8-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran -2-yl]oxy}methyl)-3-buten-1-yl]-2,3,4,4a,4b,5,6,6a,6b,7,8,9a,10,10a,10b,11-hexadecahydro-1H-naphtho[2',1':4,5]indeno[2,1-b]furan-2,3,7,8-tetrol | C38H60O17

(2R,3S,4S,4aR,6aS,7S)-4a,6a-Dimethyl-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-8-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran -2-yl]oxy}methyl)-3-buten-1-yl]-2,3,4,4a,4b,5,6,6a,6b,7,8,9a,10,10a,10b,11-hexadecahydro-1H-naphtho[2',1':4,5]indeno[2,1-b]furan-2,3,7,8-tetrol

  • Molecular FormulaC38H60O17
  • Average mass788.873 Da
  • Monoisotopic mass788.383057 Da
  • ChemSpider ID10172843

  • defined stereocentres - 16 of 22 defined stereocentres

More details:

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

(2R,3S,4S,4aR,6aS,7S)-4a,6a-Dimethyl-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-8-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran -2-yl]oxy}methyl)-3-buten-1-yl]-2,3,4,4a,4b,5,6,6a,6b,7,8,9a,10,10a,10b,11-hexadecahydro-1H-naphtho[2',1':4,5]indeno[2,1-b]furan-2,3,7,8-tetrol [ACD/IUPAC Name]
(2R,3S,4S,4aR,6aS,7S)-4a,6a-Dimethyl-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-8-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran -2-yl]oxy}methyl)-3-buten-1-yl]-2,3,4,4a,4b,5,6,6a,6b,7,8,9a,10,10a,10b,11-hexadecahydro-1H-naphtho[2',1':4,5]indeno[2,1-b]furan-2,3,7,8-tetrol [German] [ACD/IUPAC Name]
(2R,3S,4S,4aR,6aS,7S)-4a,6a-Diméthyl-4-{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}-8-[3-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran -2-yl]oxy}méthyl)-3-butén-1-yl]-2,3,4,4a,4b,5,6,6a,6b,7,8,9a,10,10a,10b,11-hexadécahydro-1H-naphto[2',1':4,5]indéno[2,1-b]furane-2,3,7,8-tétrol [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 969.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 160.1±6.0 kJ/mol
Flash Point: 540.2±34.3 °C
Index of Refraction: 1.661
Molar Refractivity: 189.7±0.4 cm3
#H bond acceptors: 17
#H bond donors: 12
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: -2.81
ACD/LogD (pH 5.5): -2.63
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 289 Å2
Polarizability: 75.2±0.5 10-24cm3
Surface Tension: 87.8±5.0 dyne/cm
Molar Volume: 513.3±5.0 cm3

Click to predict properties on the Chemicalize site


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