carboxylate pillar[5]arene | SBID = 1462 | Compound | Custom Molecule

Struc Structure

Download Image Download CDX

Molecular Properties

Interactions: 10
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: 20.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C55H50O30
M / g/mol: 1192.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, pillararene, typical host
  • Name: carboxylate pillar[5]arene
  • Preferred Abbreviation: P5A-COOH
  • IUPAC Name:
  • CAS:
  • CID: -547
  • InChiKey: UUMLCHRPVTXIDR-UHFFFAOYSA-N
  • InChi: InChI=1S/C55H50O30/c56-46(57)16-76-36-8-28-2-30-10-42(82-22-52(68)69)32(12-40(30)80-20-50(64)65)4-34-14-45(85-25-55(74)75)35(15-44(34)84-24-54(72)73)5-33-13-41(81-21-51(66)67)31(11-43(33)83-23-53(70)71)3-29-9-37(77-17-47(58)59)27(7-39(29)79-19-49(62)63)1-26(36)6-38(28)78-18-48(60)61/h6-15H,1-5,16-25H2,(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H,74,75)
  • CanoSmiles: O=C(COC1=C(CC2=CC(OCC(O)=O)=C(C3)C=C2OCC(O)=O)C=C(OCC(O)=O)C(CC4=C(OCC(O)=O)C=C(CC5=CC(OCC(O)=O)=C(CC6=C(OCC(O)=O)C=C3C(OCC(O)=O)=C6)C=C5OCC(O)=O)C(OCC(O)=O)=C4)=C1)O
  • IsoSmiles: O=C(COC1=C(CC2=CC(OCC(O)=O)=C(C3)C=C2OCC(O)=O)C=C(OCC(O)=O)C(CC4=C(OCC(O)=O)C=C(CC5=CC(OCC(O)=O)=C(CC6=C(OCC(O)=O)C=C3C(OCC(O)=O)=C6)C=C5OCC(O)=O)C(OCC(O)=O)=C4)=C1)O