Dodecamethylbambus[6]uril | SBID = 473 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 19 | ||
| 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: | C42H60N24O12 | ||
| M / g/mol: | 1093.1 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: macrocycle, typical host
- Name: Dodecamethylbambus[6]uril
- Preferred Abbreviation: Me12BU
- IUPAC Name:
- CAS:
- CID: -103
- InChiKey: NWWBPKVPRVOAOB-UHFFFAOYSA-N
- InChi: InChI=1S/C42H60N24O12/c1-43-19-20(44(2)31(43)67)56-14-58-23-24(48(6)33(69)47(23)5)60(39(58)75)16-62-27-28(52(10)35(71)51(27)9)64(41(62)77)18-66-30-29(53(11)36(72)54(30)12)65(42(66)78)17-63-26-25(49(7)34(70)50(26)8)61(40(63)76)15-59-22-21(45(3)32(68)46(22)4)57(38(59)74)13-55(19)37(56)73/h19-30H,13-18H2,1-12H3
- CanoSmiles: O=C1N(CN2C(N(CN(C(N3C)C4N(C)C3=O)C(N4CN5C6C(N(C)C(N6C)=O)N(C7)C5=O)=O)C(N8C)C2N(C)C8=O)=O)C9C(N(C)C(N9C)=O)N1CN%10C(N(C)C(N%11C)=O)C%11N(CN%12C(N7C(N%13C)C%12N(C)C%13=O)=O)C%10=O
- IsoSmiles: O=C1N(CN2C(N(C)C(N3C)=O)C3N(CN4C(N(C)C(N5C)=O)C5N(CN6C(N(C)C(N7C)=O)C7N(CN8C(N(C)C(N9C)=O)C9N%10C8=O)C6=O)C4=O)C2=O)C%11C(N(C)C(N%11C)=O)N1CN%12C%13C(N(C)C(N%13C)=O)N(C%10)C%12=O
