sulfobutylether7-β-cyclodextrin | SBID = 1508 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 11
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 21.0
Number of H-Bond Acceptors: 35.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C70H119Na7O56S7
M / g/mol: 2242.01
Complexity:
Number of Conformers:

Identifiers

  • Tags: carbohydrate, macrocycle, typical host
  • Name: sulfobutylether7-β-cyclodextrin
  • Preferred Abbreviation: SBE7-β-CD
  • IUPAC Name:
  • CAS:
  • CID: -581
  • InChiKey: PLHKEDFULBPJLK-ARDVHVDISA-G
  • InChi: InChI=1S/C70H126O56S7.7Na/c71-43-50(78)64-113-36(29-106-15-1-8-22-127(85,86)87)57(43)120-65-51(79)44(72)59(38(114-65)31-108-17-3-10-24-129(91,92)93)122-67-53(81)46(74)61(40(116-67)33-110-19-5-12-26-131(97,98)99)124-69-55(83)48(76)63(42(118-69)35-112-21-7-14-28-133(103,104)105)126-70-56(84)49(77)62(41(119-70)34-111-20-6-13-27-132(100,101)102)125-68-54(82)47(75)60(39(117-68)32-109-18-4-11-25-130(94,95)96)123-66-52(80)45(73)58(121-64)37(115-66)30-107-16-2-9-23-128(88,89)90;;;;;;;/h36-84H,1-35H2,(H,85,86,87)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102)(H,103,104,105);;;;;;;/q;7*+1/p-7/t36-,37-,38-,39-,40+,41+,42-,43?,44-,45?,46+,47-,48?,49?,50-,51-,52-,53+,54-,55-,56+,57-,58-,59-,60-,61+,62+,63-,64-,65-,66-,67+,68-,69-,70+;;;;;;;/m1......./s1
  • CanoSmiles: O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O3)[C@@H](COCCCCS(=O)([O-])=O)O2)[C@@H](COCCCCS(=O)([O-])=O)O[C@@H]1O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]5[C@@H](O)[C@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](O)[C@H](O[C@@H]7[C@@H](O)[C@H](O)[C@H](O[C@@H]8[C@@H](O)[C@H](O)[C@H]3O[C@H]8COCCCCS(=O)([O-])=O)O[C@H]7COCCCCS(=O)([O-])=O)O[C@H]6COCCCCS(=O)([O-])=O)O[C@H]5COCCCCS(=O)([O-])=O)O[C@@H]4COCCCCS(=O)([O-])=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
  • IsoSmiles: O[C@@H]1C([C@H](O[C@@H]2[C@H](O)C(O)[C@H](O3)[C@@H](COCCCCS(=O)([O-])=O)O2)[C@@H](COCCCCS(=O)([O-])=O)O[C@@H]1O[C@@H]4[C@@H](COCCCCS(=O)([O-])=O)O[C@H](O[C@@H]5C(O)[C@H](O)[C@H](O[C@@H]6[C@@H](COCCCCS(=O)([O-])=O)O[C@H](O[C@@H]7[C@@H](O)[C@@H]([C@H](O[C@H]8[C@H](O)[C@H]([C@@H]3O[C@@H]8COCCCCS(=O)([O-])=O)O)O[C@H]7COCCCCS(=O)([O-])=O)O)[C@H](O)C6O)O[C@H]5COCCCCS(=O)([O-])=O)[C@H](O)[C@H]4O)O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]