Mono[6-(R(-)-1-hydroxymethylpropylamino)-6-deoxy]β-Cyclodextrin | SBID = 541 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 4 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | |||
| 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: | C46H79NO35 | ||
| M / g/mol: | 1206.11 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: carbohydrate, macrocycle, typical host
- Name: Mono[6-(R(-)-1-hydroxymethylpropylamino)-6-deoxy]β-Cyclodextrin
- Preferred Abbreviation: Mono[6(1-hydroxymethylpropylamino)-6-deoxy)]-β-CD
- IUPAC Name:
- CAS:
- CID: -121
- InChiKey: QHNMRGORAVHLFN-ALOVHOJYSA-N
- InChi: InChI=1S/C46H79NO35/c1-2-11(4-48)47-3-12-33-19(55)26(62)40(69-12)77-34-13(5-49)71-42(28(64)21(34)57)79-36-15(7-51)73-44(30(66)23(36)59)81-38-17(9-53)75-46(32(68)25(38)61)82-39-18(10-54)74-45(31(67)24(39)60)80-37-16(8-52)72-43(29(65)22(37)58)78-35-14(6-50)70-41(76-33)27(63)20(35)56/h11-68H,2-10H2,1H3/t11-,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-/m1/s1
- CanoSmiles: O[C@@H]1C([C@H](O[C@@H]2[C@H](O)C(O)[C@H](O3)[C@@H](CO)O2)[C@@H](CN[C@](CO)([H])CC)O[C@@H]1O[C@@H]4[C@@H](CO)O[C@H](O[C@H]5C(O)[C@@H](O)[C@@H](O[C@@H]6[C@@H](CO)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]8CO)O)O[C@H]7CO)O)[C@H](O)C6O)O[C@@H]5CO)[C@H](O)[C@H]4O)O
- 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](CO)O2)[C@@H](CN[C@@](CC)([H])CO)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]8CO)O[C@H]7CO)O[C@H]6CO)O[C@H]5CO)O[C@@H]4CO
