ChemSpider 2D Image | 1679144 | C56H98O35

1679144

  • Molecular FormulaC56H98O35
  • Average mass1331.356 Da
  • Monoisotopic mass1330.588867 Da
  • ChemSpider ID16737165
  • 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,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-Heptamethoxy-5,10,15,20,25,30,35-heptakis( ;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-36,38,40,42,44,46,48-heptol [German] [ACD/IUPAC Name]
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-Heptamethoxy-5,10,15,20,25,30,35-heptakis( ;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-36,38,40,42,44,46,48-heptol [ACD/IUPAC Name]
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-Heptaméthoxy-5,10,15,20,25,30,35-heptakis( ;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-36,38,40,42,44,46,48-heptol [French] [ACD/IUPAC Name]
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-37,39,41,43,45,47,49-Heptamethoxy-5,10,15,20,25,30,35-heptakis(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-36,38,40,42,44,46,48-heptol (non-preferred name)
1679144
2,6-Dimethyl-β-cyclodextrin
2,6-DI-O-METHYL-β-CYCLODEXTRIN
51166-71-3 [RN]
Dimethyl β-cyclodextrin
Heptakis(2,6-di-O-methyl)-b-cyclodextrin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5FJP73E35O [DBID]
39915_FLUKA [DBID]
H0513_SIGMA [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1203.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 201.5±6.0 kJ/mol
Flash Point: 681.7±34.3 °C
Index of Refraction: 1.553
Molar Refractivity: 303.8±0.4 cm3
#H bond acceptors: 35
#H bond donors: 7
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 4
ACD/LogP: 6.96
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 191.77
ACD/KOC (pH 5.5): 1498.37
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 191.76
ACD/KOC (pH 7.4): 1498.31
Polar Surface Area: 400 Å2
Polarizability: 120.4±0.5 10-24cm3
Surface Tension: 61.1±5.0 dyne/cm
Molar Volume: 949.7±5.0 cm3

Click to predict properties on the Chemicalize site






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