Hexakis(2,3,6-tri-o-methyl)-alpha-cyclodextrin | SBID = 1064 | Compound | Pubchem logo

Struc Structure

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Molecular Properties

Interactions: 13
PubChem TPSA/Å2: 277.0
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): -3.2
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 30.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 30.0
3D Volume/Å3:
Sum Formula: C54H96O30
M / g/mol: 1225.3
Complexity: 1510.0
Number of Conformers: 0.0

Identifiers

  • Tags: carbohydrate, macrocycle, typical host
  • Name: Hexakis(2,3,6-tri-o-methyl)-alpha-cyclodextrin
  • Preferred Abbreviation: permethylated α-cyclodextrin
  • IUPAC Name: (1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31S,32R,33S,34R,35S,36R,37S,38R,39S,40R,41S,42R)-31,32,33,34,35,36,37,38,39,40,41,42-dodecamethoxy-5,10,15,20,25,30-hexakis(methoxymethyl)-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
  • CAS: 68715-56-0
  • CID: 10307464
  • InChiKey: YEAQKJGWTCLKJJ-PIGKAOJQSA-N
  • InChi: InChI=1S/C54H96O30/c1-55-19-25-31-37(61-7)43(67-13)49(73-25)80-32-26(20-56-2)75-51(45(69-15)38(32)62-8)82-34-28(22-58-4)77-53(47(71-17)40(34)64-10)84-36-30(24-60-6)78-54(48(72-18)42(36)66-12)83-35-29(23-59-5)76-52(46(70-16)41(35)65-11)81-33-27(21-57-3)74-50(79-31)44(68-14)39(33)63-9/h25-54H,19-24H2,1-18H3/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-/m1/s1
  • CanoSmiles: COCC1C2C(C(C(O1)OC3C(OC(C(C3OC)OC)OC4C(OC(C(C4OC)OC)OC5C(OC(C(C5OC)OC)OC6C(OC(C(C6OC)OC)OC7C(OC(O2)C(C7OC)OC)COC)COC)COC)COC)COC)OC)OC
  • IsoSmiles: COC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OC)OC)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4OC)OC)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5OC)OC)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6OC)OC)O[C@@H]7[C@H](O[C@H](O2)[C@@H]([C@H]7OC)OC)COC)COC)COC)COC)COC)OC)OC