(1R,5S)-2-(4-Carboxybenzyl)-4-methylbambus[6]uril | SBID = 1818 | 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: | 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: | C96H108N24O24 | ||
| M / g/mol: | 1982.03 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags:
- Name: (1R,5S)-2-(4-Carboxybenzyl)-4-methylbambus[6]uril
- Preferred Abbreviation:
- IUPAC Name:
- CAS:
- CID: -744
- InChiKey: WPXVAMVFIVKONJ-UHFFFAOYSA-N
- InChi: InChI=1S/C96H108N24O24/c1-49(55-19-31-61(32-20-55)79(121)139-13)115-73-67(97(7)85(115)127)103-44-110-75-69(99(9)87(129)117(75)51(3)57-23-35-63(36-24-57)81(123)141-15)105(93(110)135)46-112-77-71(101(11)89(131)119(77)53(5)59-27-39-65(40-28-59)83(125)143-17)107(95(112)137)48-114-78-72(102(12)90(132)120(78)54(6)60-29-41-66(42-30-60)84(126)144-18)108(96(114)138)47-113-76-70(100(10)88(130)118(76)52(4)58-25-37-64(38-26-58)82(124)142-16)106(94(113)136)45-111-74-68(104(92(111)134)43-109(73)91(103)133)98(8)86(128)116(74)50(2)56-21-33-62(34-22-56)80(122)140-14/h19-42,49-54,67-78H,43-48H2,1-18H3
- CanoSmiles: COC(=O)c1ccc(cc1)C(N1C2C(N(C1=O)C)N1C(=O)N2CN2C(=O)N(C3C2N(C)C(=O)N3C(c2ccc(cc2)C(=O)OC)C)CN2C(=O)N(C3C2N(C)C(=O)N3C(c2ccc(cc2)C(=O)OC)C)CN2C(=O)N(CN3C(=O)N(CN4C(=O)N(C1)C1C4N(C(=O)N1C(c1ccc(cc1)C(=O)OC)C)C)C1C3N(C(=O)N1C(c1ccc(cc1)C(=O)OC)C)C)C1C2N(C)C(=O)N1C(c1ccc(cc1)C(=O)OC)C)C
- IsoSmiles: O=C1N(C(C)C2=CC=C(C(OC)=O)C=C2)C3C(N(CN(C4N(C(C)C5=CC=C(C(OC)=O)C=C5)C(N(C)C4N6CN(C7N(C(C)C8=CC=C(C(OC)=O)C=C8)C(N(C)C7N9CN(C%10N(C(C)C%11=CC=C(C(OC)=O)C=C%11)C(N(C)C%10N%12CN(C%13N(C(C)C%14=CC=C(C(OC)=O)C=C%14)C(N(C)C%13N%15C%16)=O)C%15=O)=O)C%12=O)=O)C9=O)=O)C6=O)C(N3CN%17C%18N(C)C(N(C(C)C%19=CC=C(C(OC)=O)C=C%19)C%18N%16C%17=O)=O)=O)N1C
