heptakis(2,6-di-methyl)-β-Cyclodextrine | SBID = 242 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 1 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | |||
| Number of H-Bond Acceptors: | |||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C56H98O35 | ||
| M / g/mol: | 1331.37 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags:
- Name: heptakis(2,6-di-methyl)-β-Cyclodextrine
- Preferred Abbreviation: heptakis(2,6-di-methyl)-β-Cyclodextrine
- IUPAC Name:
- CAS:
- CID: -25
- InChiKey: QGKBSGBYSPTPKJ-SQSHXVFYSA-N
- InChi: InChI=1S/C56H98O35/c1-64-15-22-36-29(57)43(71-8)50(78-22)86-37-23(16-65-2)80-52(45(73-10)30(37)58)88-39-25(18-67-4)82-54(47(75-12)32(39)60)90-41-27(20-69-6)84-56(49(77-14)34(41)62)91-42-28(21-70-7)83-55(48(76-13)35(42)63)89-40-26(19-68-5)81-53(46(74-11)33(40)61)87-38-24(17-66-3)79-51(85-36)44(72-9)31(38)59/h22-63H,15-21H2,1-14H3/t22-,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+,49+,50-,51-,52-,53+,54-,55+,56+/m0/s1
- CanoSmiles: O[C@H]1[C@H](O[C@@H]2[C@H](OC)[C@@H](O)[C@H](O3)[C@@H](COC)O2)[C@@H](COC)O[C@H](O[C@H]4[C@H](O)[C@@H](OC)[C@@H](O[C@@H]5[C@@H](O)[C@H](OC)[C@H](O[C@@H]6[C@@H](O)[C@H](OC)[C@H](O[C@@H]7[C@@H](O)[C@H](OC)[C@H](O[C@@H]8[C@@H](O)[C@H](OC)[C@H]3O[C@H]8COC)O[C@H]7COC)O[C@H]6COC)O[C@H]5COC)O[C@@H]4COC)[C@@H]1OC
- IsoSmiles: O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O3)[C@@H](COC)O2)[C@@H](COC)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]8COC)O[C@H]7COC)O[C@H]6COC)O[C@H]5COC)O[C@@H]4COC
