6-O-alpha-D-glucosyl-β-Cyclodextrin | SBID = 251 | Compound | Pubchem logo

Struc Structure

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Molecular Properties

Interactions: 1
PubChem TPSA/Å2: 633.0
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): -16.6
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 24.0
Number of H-Bond Acceptors: 40.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 40.0
3D Volume/Å3:
Sum Formula: C48H80O40
M / g/mol: 1297.128
Complexity: 2150.0
Number of Conformers: 0.0

Identifiers

  • Tags:
  • Name: 6-O-alpha-D-glucosyl-β-Cyclodextrin
  • Preferred Abbreviation: 6-O-alpha-D-glucosyl-β-CD
  • IUPAC Name: (1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,30,35-hexakis(hydroxymethyl)-25-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol
  • CAS: 92517-02-7
  • CID: 15608644
  • InChiKey: XXFANTYPKDIONG-WJMYNTJYSA-N
  • InChi: InChI=1S/C48H80O40/c49-1-9-17(56)18(57)26(65)41(74-9)73-8-16-40-25(64)33(72)48(81-16)87-39-15(7-55)79-46(31(70)23(39)62)85-37-13(5-53)77-44(29(68)21(37)60)83-35-11(3-51)75-42(27(66)19(35)58)82-34-10(2-50)76-43(28(67)20(34)59)84-36-12(4-52)78-45(30(69)22(36)61)86-38-14(6-54)80-47(88-40)32(71)24(38)63/h9-72H,1-8H2/t9-,10-,11-,12-,13-,14-,15-,16-,17-,18+,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41+,42-,43-,44-,45-,46-,47-,48-/m1/s1
  • CanoSmiles: C(C1C(C(C(C(O1)OCC2C3C(C(C(O2)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)OC6C(OC(C(C6O)O)OC7C(OC(C(C7O)O)OC8C(OC(C(C8O)O)OC9C(OC(O3)C(C9O)O)CO)CO)CO)CO)CO)CO)O)O)O)O)O)O
  • IsoSmiles: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@@H]3[C@@H]([C@H]([C@H](O2)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O3)[C@@H]([C@H]9O)O)CO)CO)CO)CO)CO)CO)O)O)O)O)O)O