Dodecakis(3‐carboxypropyl)bambus[6]uril | SBID = 451 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 22
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: C78H108N24O36
M / g/mol: 1957.83
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, typical host
  • Name: Dodecakis(3‐carboxypropyl)bambus[6]uril
  • Preferred Abbreviation: Dodecakis(3‐carboxypropyl)bambus[6]uril
  • IUPAC Name: 3,3'-(4-((4,6-bis(2-carboxyethyl)-3-ethyl-2,5-dioxohexahydroimidazo[4,5-d]imidazol-1(2H)-yl)methyl)-6-methyl-2,5-dioxotetrahydroimidazo[4,5-d]imidazole-1,3(2H,3aH)-diyl)dipropionic acid
  • CAS:
  • CID: -90
  • InChiKey:
  • InChi:
  • CanoSmiles:
  • IsoSmiles: O=C(N2CN(C(N4CN(C(N6CN(C(N8CN(C(N%10CN%11C%13C%12N(CCCC(O)=O)C(N%13CCCC(O)=O)=O)=O)C9C%10N(CCCC(O)=O)C(N9CCCC(O)=O)=O)=O)C7C8N(CCCC(O)=O)C(N7CCCC(O)=O)=O)=O)C5C6N(CCCC(O)=O)C(N5CCCC(O)=O)=O)=O)C3C4N(CCCC(O)=O)C(N3CCCC(O)=O)=O)N(CN%12C%11=O)C1C2N(CCCC(O)=O)C(N1CCCC(O)=O)=O