Pseudocyclopeptide iodide | SBID = 606 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 4 | ||
| 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: | C30H24I3N15O3 | ||
| M / g/mol: | 1023.34 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: macrocycle, typical host
- Name: Pseudocyclopeptide iodide
- Preferred Abbreviation: Pseudocyclopeptide iodide
- IUPAC Name: (24E,74E,124E,3R,8R,13R)-25,75,125-triiodo-3,8,13-trimethyl-21H,71H,121H-5,10,15-triaza-1,6,11(2,6)-tripyridina-2,7,12(4,1)-tritriazolacyclopentadecaphane-4,9,14-trione
- CAS:
- CID: -140
- InChiKey: NRLGUYRQQUBZPE-RBSFLKMASA-N
- InChi: InChI=1S/C30H24I3N15O3/c1-13-28(49)37-19-10-4-8-17(34-19)23-26(32)47(44-41-23)15(3)30(51)39-21-12-6-9-18(36-21)24-27(33)48(45-42-24)14(2)29(50)38-20-11-5-7-16(35-20)22-25(31)46(13)43-40-22/h4-15H,1-3H3,(H,34,37,49)(H,35,38,50)(H,36,39,51)/t13-,14-,15-/m1/s1
- CanoSmiles: C[C@H](C(NC1=CC=CC(C2=C(I)N([C@H](C)C(NC3=CC=CC(C4=C(I)N([C@H](C)C5=O)N=N4)=N3)=O)N=N2)=N1)=O)N6N=NC(C7=CC=CC(N5)=N7)=C6I
- IsoSmiles: C[C@H](C(NC1=CC=CC(C2=C(I)N([C@H](C)C(NC3=CC=CC(C4=C(I)N([C@H](C)C5=O)N=N4)=N3)=O)N=N2)=N1)=O)N6N=NC(C7=CC=CC(N5)=N7)=C6I
