ChemSpider 2D Image | (2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-2-({(2S,4aR,6aS,6bR,7S,8R,9aS)-8-[(3R)-3,4-Dihydroxybutyl]-8-methoxy-4a,6a,7-trimethyl-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-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-4-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyra n-3,4,5-triol | C45H74O19

(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-2-({(2S,4aR,6aS,6bR,7S,8R,9aS)-8-[(3R)-3,4-Dihydroxybutyl]-8-methoxy-4a,6a,7-trimethyl-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-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-4-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyra n-3,4,5-triol

  • Molecular FormulaC45H74O19
  • Average mass919.058 Da
  • Monoisotopic mass918.482422 Da
  • ChemSpider ID8593755

  • defined stereocentres - 23 of 26 defined stereocentres

More details:

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

(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-2-({(2S,4aR,6aS,6bR,7S,8R,9aS)-8-[(3R)-3,4-Dihydroxybutyl]-8-methoxy-4a,6a,7-trimethyl-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-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-4-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyra n-3,4,5-triol [ACD/IUPAC Name]
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-2-({(2S,4aR,6aS,6bR,7S,8R,9aS)-8-[(3R)-3,4-Dihydroxybutyl]-8-methoxy-4a,6a,7-trimethyl-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-yl}oxy)-5-hydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-4-yl]oxy}-6-(hydroxymethyl)tetrahydro-2H-pyra n-3,4,5-triol [German] [ACD/IUPAC Name]
(2S,3R,4S,5S,6R)-2-{[(2R,3R,4S,5R,6R)-2-({(2S,4aR,6aS,6bR,7S,8R,9aS)-8-[(3R)-3,4-Dihydroxybutyl]-8-méthoxy-4a,6a,7-triméthyl-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]furan-2-yl}oxy)-5-hydroxy-6-(hydroxyméthyl)-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}tétrahydro-2H-pyran-4-yl]oxy}-6-(hydroxyméthyl)tétrahydro-2H-pyran e-3,4,5-triol [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: 1033.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 171.1±6.0 kJ/mol
Flash Point: 578.9±34.3 °C
Index of Refraction: 1.625
Molar Refractivity: 224.1±0.4 cm3
#H bond acceptors: 19
#H bond donors: 11
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 1.61
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 2.02
ACD/KOC (pH 5.5): 57.52
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 2.02
ACD/KOC (pH 7.4): 57.51
Polar Surface Area: 296 Å2
Polarizability: 88.8±0.5 10-24cm3
Surface Tension: 76.1±5.0 dyne/cm
Molar Volume: 634.0±5.0 cm3

Click to predict properties on the Chemicalize site


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