anti-Amide Naphthotube | SBID = 683 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 59
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 10.0
Number of H-Bond Acceptors: 24.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C58H54N6O18
M / g/mol: 1123.07876
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, typical host
  • Name: anti-Amide Naphthotube
  • Preferred Abbreviation: anti-Amide Naphthotube
  • IUPAC Name:
  • CAS:
  • CID: -187
  • InChiKey: JZWLSJBQEKMWNN-UHFFFAOYSA-N
  • InChi: InChI=1S/C58H42N2O18.4H3N/c61-45(62)21-71-37-9-3-27-25-1-13-41-51(27)33-17-49(75-41)76-42-14-2-26-28(52(33)42)4-10-38(72-22-46(63)64)36(26)20-60-58(70)56-32-8-16-44-54(30(32)6-12-40(56)74-24-48(67)68)34-18-50(78-44)77-43-15-7-31-29(53(34)43)5-11-39(73-23-47(65)66)55(31)57(69)59-19-35(25)37;;;;/h1-16,33-34,49-50H,17-24H2,(H,59,69)(H,60,70)(H,61,62)(H,63,64)(H,65,66)(H,67,68);4*1H3
  • CanoSmiles: [O-]C(=O)COc1ccc2c3c1CNC(=O)c1c(OCC(=O)[O-])ccc4c1ccc1c4C4CC(O1)Oc1c4c4ccc(c(C(=O)NCc5c6c(c7C8c2c(cc3)OC(C8)Oc7cc6)ccc5OCC(=O)[O-])c4cc1)OCC(=O)[O-].[NH4+].[NH4+].[NH4+].[NH4+]
  • IsoSmiles: O=C(NCC1=C(OCC([O-])=O)C=CC2=C1C=CC(O3)=C2C4C5=C(OC3C4)C=CC6=C5C=CC(OCC([O-])=O)=C6CNC7=O)C8=C(OCC([O-])=O)C=CC9=C8C=CC(O%10)=C9C%11CC%10OC%12=C%11C%13=C(C=C%12)C7=C(OCC([O-])=O)C=C%13.[NH4+].[NH4+].[NH4+].[NH4+]