Cyclohexanohemi cucurbit[8]uril | SBID = 491 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 12 | ||
| 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: | C64H96N16O8 | ||
| M / g/mol: | 1217.58 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: macrocycle, typical host
- Name: Cyclohexanohemi cucurbit[8]uril
- Preferred Abbreviation: Cyclohexanohemi cucurbit[8]uril
- IUPAC Name:
- CAS:
- CID: -105
- InChiKey: QITSEGZYSZYHEB-SOFRUDHUSA-N
- InChi: InChI=1S/C64H96N16O8/c81-57-65-33-67-43-19-3-4-20-44(43)69(58(67)82)35-71-47-23-7-8-24-48(47)73(60(71)84)37-75-51-27-11-12-28-52(51)77(62(75)86)39-79-55-31-15-16-32-56(55)80(64(79)88)40-78-54-30-14-13-29-53(54)76(63(78)87)38-74-50-26-10-9-25-49(50)72(61(74)85)36-70-46-22-6-5-21-45(46)68(59(70)83)34-66(57)42-18-2-1-17-41(42)65/h41-56H,1-40H2/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m1/s1
- CanoSmiles: O=C1N(CN2[C@H]3[C@@H](CCCC3)N(CN4[C@H](CCCC5)[C@@H]5N(CN6[C@H]7[C@@H](CCCC7)N(CN8[C@H](CCCC9)[C@@H]9N(CN%10[C@H](CCCC%11)[C@@H]%11N(CN%12[C@H](CCCC%13)[C@@H]%13N(C%14)C%12=O)C%10=O)C8=O)C6=O)C4=O)C2=O)[C@H]%15[C@@H](CCCC%15)N1CN%16[C@H](CCCC%17)[C@@H]%17N%14C%16=O
- IsoSmiles: O=C1N(CN2[C@H](CCCC3)[C@@H]3N(CN4C5=O)C2=O)[C@H]6[C@@H](CCCC6)N1CN(C7=O)[C@H]8[C@@H](CCCC8)N7CN9[C@H]%10[C@@H](CCCC%10)N(CN%11C(N(CN%12C(N(CN%13C(N(CN5[C@H]%14[C@H]4CCCC%14)[C@H]%15[C@H]%13CCCC%15)=O)[C@H]%16[C@H]%12CCCC%16)=O)[C@H]%17[C@H]%11CCCC%17)=O)C9=O
