ChemSpider 2D Image | .alpha.-Cyclodextrin | C36H60O30

α-Cyclodextrin

  • Molecular FormulaC36H60O30
  • Average mass972.844 Da
  • Monoisotopic mass972.316956 Da
  • ChemSpider ID392705
  • defined stereocentres - 30 of 30 defined stereocentres


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Featured data source



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

α-Cyclodextrin
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-Hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxahe ;ptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31,32,33,34,35,36,37,38,39,40,41,42-dodecol [German] [ACD/IUPAC Name]
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-Hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxahe ;ptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol [ACD/IUPAC Name]
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-Hexakis(hydroxyméthyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodécaoxahe ;ptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotétracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodécol [French] [ACD/IUPAC Name]
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-Hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontan-31,32,33,34,35,36,37,38,39,40,41,42-dodecol
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-Hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-Hexakis(hydroxyméthyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodécaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotétracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodécol [French]
(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-Hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol (non-preferred name)
(5R,10R,15R,20R,25R,30R,31R,32R,33R,34R,35R,36R,37R,38R,39R,40R,41R,42R)-5,10,15,20,25,30-hexakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29-dodecaoxaheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetracontane-31,32,33,34,35,36,37,38,39,40,41,42-dodecol
10016-20-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

28705_FLUKA [DBID]
AIDS187883 [DBID]
AIDS-187883 [DBID]
C4642_SIGMA [DBID]
C4680_SIGMA [DBID]
CHEBI:33103 [DBID]
NCGC00090767-01 [DBID]
NSC 269470 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      278 °C (Decomposes, Literature) Indofine [024438]
      270 °C (Decomposes) Oxford University Chemical Safety Data (No longer updated) More details
      274 °C Biosynth C-9100
      278 °C (Decomposes, Literature) Indofine [024438] , [024438]
      278 °C (Decomposes) Sigma-Aldrich USP-1154558
  • Miscellaneous
    • Appearance:

      hexagonal plates or blade-shaped needles Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustbile. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-RAT LD50 1000 mg kg-1, IVN-RAT LD50 788 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Minimize contact. Oxford University Chemical Safety Data (No longer updated) More details
    • Chemical Class:

      A cycloamylose composed of six <stereo>alpha</stereo>-(1<arrow>right</arrow>4) linked <stereo>D</stereo>-glucopyranose units. ChEBI CHEBI:40585

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

Density: 1.6±0.1 g/cm3
Boiling Point: 1410.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 241.4±6.0 kJ/mol
Flash Point: 807.1±32.9 °C
Index of Refraction: 1.591
Molar Refractivity: 202.4±0.3 cm3
#H bond acceptors: 30
#H bond donors: 18
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: -6.55
ACD/LogD (pH 5.5): -7.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.16
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: 73.9±3.0 dyne/cm
Molar Volume: 598.9±3.0 cm3

Click to predict properties on the Chemicalize site






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