ChemSpider 2D Image | (1R,3S,4R,5R,7S,10S,11R,12R,13S,14S,16S,17R,18R,20S,23R,24S,25R,26R,28R,30R)-5,18-Bis(hydroxymethyl)-13,24-bis{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2,6,8,1 5,19,21,27,29-octaoxapentacyclo[21.3.1.1~3,7~.1~10,14~.1~16,20~]triacontane-4,11,12,17,25,26,28,30-octol | C36H60O30

(1R,3S,4R,5R,7S,10S,11R,12R,13S,14S,16S,17R,18R,20S,23R,24S,25R,26R,28R,30R)-5,18-Bis(hydroxymethyl)-13,24-bis{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2,6,8,1 5,19,21,27,29-octaoxapentacyclo[21.3.1.13,7.110,14.116,20]triacontane-4,11,12,17,25,26,28,30-octol

  • Molecular FormulaC36H60O30
  • Average mass972.844 Da
  • Monoisotopic mass972.316956 Da
  • ChemSpider ID8482235

  • defined stereocentres - 30 of 30 defined stereocentres

More details:

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

(1R,3S,4R,5R,7S,10S,11R,12R,13S,14S,16S,17R,18R,20S,23R,24S,25R,26R,28R,30R)-5,18-Bis(hydroxymethyl)-13,24-bis{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2,6,8,1 ;5,19,21,27,29-octaoxapentacyclo[21.3.1.13,7.110,14.116,20]triacontan-4,11,12,17,25,26,28,30-octol [German] [ACD/IUPAC Name]
(1R,3S,4R,5R,7S,10S,11R,12R,13S,14S,16S,17R,18R,20S,23R,24S,25R,26R,28R,30R)-5,18-Bis(hydroxymethyl)-13,24-bis{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2,6,8,1 ;5,19,21,27,29-octaoxapentacyclo[21.3.1.13,7.110,14.116,20]triacontane-4,11,12,17,25,26,28,30-octol [ACD/IUPAC Name]
(1R,3S,4R,5R,7S,10S,11R,12R,13S,14S,16S,17R,18R,20S,23R,24S,25R,26R,28R,30R)-5,18-Bis(hydroxyméthyl)-13,24-bis{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxyméthyl)tétrahydro-2H-pyran-2-yl]oxy}-2,6,8,1 ;5,19,21,27,29-octaoxapentacyclo[21.3.1.13,7.110,14.116,20]triacontane-4,11,12,17,25,26,28,30-octol [French] [ACD/IUPAC Name]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 1345.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 228.5±6.0 kJ/mol
Flash Point: 767.5±34.3 °C
Index of Refraction: 1.702
Molar Refractivity: 202.3±0.4 cm3
#H bond acceptors: 30
#H bond donors: 18
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: -4.57
ACD/LogD (pH 5.5): -5.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 475 Å2
Polarizability: 80.2±0.5 10-24cm3
Surface Tension: 127.7±5.0 dyne/cm
Molar Volume: 522.1±5.0 cm3

Click to predict properties on the Chemicalize site


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