semithio-Bambus[6]uril | SBID = 466 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 6 | ||
| 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: | C42H60N24O6S6 | ||
| M / g/mol: | 1189.46 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags:
- Name: semithio-Bambus[6]uril
- Preferred Abbreviation: semithio-Bambus[6]uril
- IUPAC Name:
- CAS:
- CID: -102
- InChiKey: NLBIFXZWUVJFDI-UHFFFAOYSA-N
- InChi: InChI=1S/C42H60N24O6S6/c1-43-19-20(44(2)37(43)73)56-14-58-23-24(48(6)39(75)47(23)5)60(33(58)69)16-62-27-28(52(10)41(77)51(27)9)64(35(62)71)18-66-30-29(53(11)42(78)54(30)12)65(36(66)72)17-63-26-25(49(7)40(76)50(26)8)61(34(63)70)15-59-22-21(45(3)38(74)46(22)4)57(32(59)68)13-55(19)31(56)67/h19-30H,13-18H2,1-12H3
- CanoSmiles: O=C1N(CN2C(N(CN(C(N3C)C4N(C)C3=S)C(N4CN5C6C(N(C)C(N6C)=S)N(C7)C5=O)=O)C(N8C)C2N(C)C8=S)=O)C9C(N(C)C(N9C)=S)N1CN%10C(N(C)C(N%11C)=S)C%11N(CN%12C(N7C(N%13C)C%12N(C)C%13=S)=O)C%10=O
- IsoSmiles: not given
