Octa acid cavitand | SBID = 518 | Compound | Pubchem logo

Struc Structure

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Molecular Properties

Interactions: 121
PubChem TPSA/Å2: 477.0
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP): 14.3
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 8.0
Number of H-Bond Acceptors: 32.0
Number of Stereogenic Bonds (E/Z): 0.0
Number of Stereogenic Atoms (R/S): 0.0
3D Volume/Å3:
Sum Formula: C96H64O32
M / g/mol: 1729.5
Complexity: 3360.0
Number of Conformers: 0.0

Identifiers

  • Tags: macrocycle, typical host
  • Name: Octa acid cavitand
  • Preferred Abbreviation: Octa acid
  • IUPAC Name:
  • CAS:
  • CID: 23730644
  • InChiKey: QRBHFBLGTROTMF-UHFFFAOYSA-N
  • InChi: InChI=1S/C96H64O32/c97-85(98)5-1-65-69-33-71-66(2-6-86(99)100)73-35-75-68(4-8-88(103)104)76-36-74-67(3-7-87(101)102)72-34-70(65)78-38-80(72)124-95-47-20-60-31-62(22-47)118-54-14-44(92(111)112)16-56(28-54)120-64-24-48-23-63(32-64)119-55-15-43(91(109)110)13-53(27-55)117-61-21-46-19-59(30-61)115-51-11-41(89(105)106)9-49(25-51)113-57-17-45(18-58(29-57)114-50-10-42(90(107)108)12-52(26-50)116-60)93(122-78)121-77(69)37-79(71)123-94(46)125-81(73)39-83(75)127-96(48)128-84(76)40-82(74)126-95/h9-40,65-68,93-96H,1-8H2,(H,97,98)(H,99,100)(H,101,102)(H,103,104)(H,105,106)(H,107,108)(H,109,110)(H,111,112)
  • CanoSmiles: C1=C2C=C3C=C1OC4=CC(=CC(=C4)C(=O)O)OC5=CC6=CC(=C5)C7OC8=CC9=C1C=C8C(C4=C(O7)C=C5C(=C4)C(C4=CC7=C(C=C4OC2O5)OC2C4=CC(=CC(=C4)OC4=CC(=CC(=C4)C(=O)O)OC4=CC(=CC(=C4)OC4=CC(=CC(=C4)O6)C(=O)O)C(O9)OC4=C(C1CCC(=O)O)C=C(C7CCC(=O)O)C(=C4)O2)OC1=CC(=CC(=C1)O3)C(=O)O)CCC(=O)O)CCC(=O)O
  • IsoSmiles: C1=C2C=C3C=C1OC4=CC(=CC(=C4)C(=O)O)OC5=CC6=CC(=C5)C7OC8=CC9=C1C=C8C(C4=C(O7)C=C5C(=C4)C(C4=CC7=C(C=C4OC2O5)OC2C4=CC(=CC(=C4)OC4=CC(=CC(=C4)C(=O)O)OC4=CC(=CC(=C4)OC4=CC(=CC(=C4)O6)C(=O)O)C(O9)OC4=C(C1CCC(=O)O)C=C(C7CCC(=O)O)C(=C4)O2)OC1=CC(=CC(=C1)O3)C(=O)O)CCC(=O)O)CCC(=O)O