ChemSpider 2D Image | (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21R,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,15,20,25,30,35-Hexakis(hydroxymethyl)-40,42,43,45,47,49-hexam
ethoxy-10-(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.2~3,6~.2~8,11~.2~13,16~.2~18,21~.2~23,26~.2~28,31~]nonatetracontane-36,37,38,39,41,44,46,48-octol (non-pref
erred name) | C49H84O35

(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21R,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,15,20,25,30,35-Hexakis(hydroxymethyl)-40,42,43,45,47,49-hexam ethoxy-10-(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,41,44,46,48-octol (non-pref erred name)

  • Molecular FormulaC49H84O35
  • Average mass1233.170 Da
  • Monoisotopic mass1232.479370 Da
  • ChemSpider ID20572554
  • defined stereocentres - 35 of 35 defined stereocentres


More details:






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

(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21R,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,15,20,25,30,35-Hexakis(hydroxymethyl)-40,42,43,45,47,49-hexam ;ethoxy-10-(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36,37,38,39,41,44,46,48-octol (non-prefe rred name) [German] [ACD/IUPAC Name]
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21R,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,15,20,25,30,35-Hexakis(hydroxymethyl)-40,42,43,45,47,49-hexam ;ethoxy-10-(methoxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontane-36,37,38,39,41,44,46,48-octol (non-pref erred name) [ACD/IUPAC Name]
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21R,23R,25R,26R,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,15,20,25,30,35-Hexakis(hydroxyméthyl)-40,42,43,45,47,49-hexam ;éthoxy-10-(méthoxyméthyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tétradécaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatétracontane-36,37,38,39,41,44,46,48-octol (non-pref erred name) [French] [ACD/IUPAC Name]
Methyl-Cyclo-Hepta-Amylose
QKH

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1338.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 227.2±6.0 kJ/mol
Flash Point: 763.5±34.3 °C
Index of Refraction: 1.611
Molar Refractivity: 269.9±0.4 cm3
#H bond acceptors: 35
#H bond donors: 14
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 3
ACD/LogP: 1.99
ACD/LogD (pH 5.5): -0.58
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.44
ACD/LogD (pH 7.4): -0.58
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.44
Polar Surface Area: 477 Å2
Polarizability: 107.0±0.5 10-24cm3
Surface Tension: 83.7±5.0 dyne/cm
Molar Volume: 777.3±5.0 cm3

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