ChemSpider 2D Image | (2S,3S,4R,5R,6S)-2-{3-[(4aS,6aS,12aR)-2-{[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl] oxy}-4a,6a,7-trimethyl-2,3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12,12a-hexadecahydro-1H-naphtho[2',1':4,5]indeno[2,1-b]furan-8-yl]-2-methylpropoxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol (non- preferred name) | C44H72O18

(2S,3S,4R,5R,6S)-2-{3-[(4aS,6aS,12aR)-2-{[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl] oxy}-4a,6a,7-trimethyl-2,3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12,12a-hexadecahydro-1H-naphtho[2',1':4,5]indeno[2,1-b]furan-8-yl]-2-methylpropoxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol (non- preferred name)

  • Molecular FormulaC44H72O18
  • Average mass889.032 Da
  • Monoisotopic mass888.471863 Da
  • ChemSpider ID8638830

  • defined stereocentres - 18 of 25 defined stereocentres

More details:

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

(2S,3S,4R,5R,6S)-2-{3-[(4aS,6aS,12aR)-2-{[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl] oxy}-4a,6a,7-trimethyl-2,3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12,12a-hexadecahydro-1H-naphtho[2',1':4,5]indeno[2,1-b]furan-8-yl]-2-methylpropoxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol (non- preferred name) [ACD/IUPAC Name]
(2S,3S,4R,5R,6S)-2-{3-[(4aS,6aS,12aR)-2-{[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}tetrahydro-2H-pyran-2-yl] oxy}-4a,6a,7-trimethyl-2,3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12,12a-hexadecahydro-1H-naphtho[2',1':4,5]indeno[2,1-b]furan-8-yl]-2-methylpropoxy}-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol (non- preferred name) [German] [ACD/IUPAC Name]
(2S,3S,4R,5R,6S)-2-{3-[(4aS,6aS,12aR)-2-{[(2R,3R,4S,5R,6R)-4,5-Dihydroxy-6-(hydroxyméthyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}tétrahydro-2H-pyran-2-yl] oxy}-4a,6a,7-triméthyl-2,3,4,4a,4b,5,6,6a,6b,9a,10,10a,10b,11,12,12a-hexadécahydro-1H-naphto[2',1':4,5]indéno[2,1-b]furan-8-yl]-2-méthylpropoxy}-6-(hydroxyméthyl)tétrahydro-2H-pyrane-3,4,5-triol (non- preferred name) [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: 1019.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 168.6±6.0 kJ/mol
Flash Point: 570.2±34.3 °C
Index of Refraction: 1.629
Molar Refractivity: 217.5±0.4 cm3
#H bond acceptors: 18
#H bond donors: 11
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.86
ACD/KOC (pH 5.5): 91.44
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.86
ACD/KOC (pH 7.4): 91.44
Polar Surface Area: 287 Å2
Polarizability: 86.2±0.5 10-24cm3
Surface Tension: 77.1±5.0 dyne/cm
Molar Volume: 611.7±5.0 cm3

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