dodeca(PEG)bambus[6]uril | SBID = 1738 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 14 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | 0.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 0.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | C114H204N24O48 | ||
| M / g/mol: | 2678.97 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: macrocycle, typical host
- Name: dodeca(PEG)bambus[6]uril
- Preferred Abbreviation: PEG12BU
- IUPAC Name:
- CAS: 2230405-96-4
- CID: -693
- InChiKey: ZKNYZCQGZAFJRF-UHFFFAOYSA-N
- InChi: InChI=1S/C114H204N24O48/c1-151-37-49-175-73-61-163-25-13-115-91-92(116(103(115)139)14-26-164-62-74-176-50-38-152-2)128-86-130-95-96(120(18-30-168-66-78-180-54-42-156-6)105(141)119(95)17-29-167-65-77-179-53-41-155-5)132(111(130)147)88-134-99-100(124(22-34-172-70-82-184-58-46-160-10)107(143)123(99)21-33-171-69-81-183-57-45-159-9)136(113(134)149)90-138-102-101(125(23-35-173-71-83-185-59-47-161-11)108(144)126(102)24-36-174-72-84-186-60-48-162-12)137(114(138)150)89-135-98-97(121(19-31-169-67-79-181-55-43-157-7)106(142)122(98)20-32-170-68-80-182-56-44-158-8)133(112(135)148)87-131-94-93(129(110(131)146)85-127(91)109(128)145)117(15-27-165-63-75-177-51-39-153-3)104(140)118(94)16-28-166-64-76-178-52-40-154-4/h91-102H,13-90H2,1-12H3
- CanoSmiles: COCCOCCOCCN1C2C(N(C1=O)CCOCCOCCOC)N1C(=O)N2CN2C(=O)N(C3C2N(CCOCCOCCOC)C(=O)N3CCOCCOCCOC)CN2C(=O)N(C3C2N(CCOCCOCCOC)C(=O)N3CCOCCOCCOC)CN2C(=O)N(CN3C(=O)N(CN4C(=O)N(C1)C1C4N(C(=O)N1CCOCCOCCOC)CCOCCOCCOC)C1C3N(C(=O)N1CCOCCOCCOC)CCOCCOCCOC)C1C2N(CCOCCOCCOC)C(=O)N1CCOCCOCCOC
- IsoSmiles: O=C(N2CCOCCOCCOC)N(CCOCCOCCOC)C(C2N1CN%11C(N(C%13)C%12C%11N(CCOCCOCCOC)C(N%12CCOCCOCCOC)=O)=O)N(CN3C4C(N(CCOCCOCCOC)C(N4CCOCCOCCOC)=O)N(CN5C6C(N(CCOCCOCCOC)C(N6CCOCCOCCOC)=O)N(CN7C8C(N(CCOCCOCCOC)C(N8CCOCCOCCOC)=O)N(CN9C%10C(N(CCOCCOCCOC)C(N%10CCOCCOCCOC)=O)N%13C9=O)C7=O)C5=O)C3=O)C1=O
