Mono[2-O-(2-hydroxyethyl)]-β-CD | SBID = 241 | 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: | C44H74O36 | ||
| M / g/mol: | 1179.04 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags:
- Name: Mono[2-O-(2-hydroxyethyl)]-β-CD
- Preferred Abbreviation: 2-HE-β-CD
- IUPAC Name:
- CAS:
- CID: -24
- InChiKey: PFWZILRDDYOYGO-XAOQANGPSA-N
- InChi: InChI=1S/C44H74O36/c45-1-2-66-37-29(65)36-16(9-52)73-44(37)80-35-15(8-51)72-42(28(64)22(35)58)78-33-13(6-49)70-40(26(62)20(33)56)76-31-11(4-47)68-38(24(60)18(31)54)74-30-10(3-46)67-39(23(59)17(30)53)75-32-12(5-48)69-41(25(61)19(32)55)77-34-14(7-50)71-43(79-36)27(63)21(34)57/h10-65H,1-9H2/t10-,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+/m0/s1
- CanoSmiles: O[C@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O3)[C@@H](CO)O2)[C@@H](CO)O[C@H](O[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)[C@@H]1OCCO
- IsoSmiles: O[C@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O3)[C@@H](CO)O2)[C@@H](CO)O[C@H](O[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)[C@@H]1OCCO
