exo-Octa Acid | SBID = 1076 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 7
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
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):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C96H64O32
M / g/mol: 1729.51616
Complexity:
Number of Conformers:

Identifiers

  • Tags: octaacid, aromatic, typical host
  • Name: exo-Octa Acid
  • Preferred Abbreviation: exo-OA
  • IUPAC Name:
  • CAS:
  • CID: -340
  • InChiKey: CRHIKPURIJFTJR-UHFFFAOYSA-N
  • InChi: InChI=1S/C96H64O32/c97-81(98)17-13-53-57-33-58-54(14-18-82(99)100)60-35-62-56(16-20-84(103)104)64-36-63-55(15-19-83(101)102)61-34-59(53)67-38-69(61)125-95-43-25-77-87(91(109)110)79(27-43)119-51-11-4-12-52(32-51)120-80-28-44-26-78(88(80)92(111)112)118-50-10-3-8-48(31-50)116-76-24-42-22-74(86(76)90(107)108)114-46-6-1-5-45(29-46)113-73-21-41(23-75(85(73)89(105)106)115-47-7-2-9-49(30-47)117-77)93(123-67)121-65(57)37-66(58)122-94(42)124-68(60)39-70(62)126-96(44)128-72(64)40-71(63)127-95/h1-12,21-40,53-56,93-96H,13-20H2,(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: OC(=O)CCC1c2cc3c4cc2O[C@@H]2Oc5c1cc1c(c5)O[C@@H]5Oc6c([C@@H]1CCC(=O)O)cc1[C@H](c7cc(C3CCC(=O)O)c3O[C@H](O4)c4cc8Oc9cc(Oc%10cc2cc(c%10C(=O)O)Oc2cccc(c2)Oc2cc5cc(c2C(=O)O)Oc2cccc(c2)Oc2cc([C@@H](Oc7c3)Oc1c6)cc(Oc1cc(Oc(c4)c8C(=O)O)ccc1)c2C(=O)O)ccc9)CCC(=O)O
  • IsoSmiles: [H]C1(C(C(O[C@](OC2=C1C=C3[C@]4([H])CCC(O)=O)([H])C5=CC(O6)=C(C(O)=O)C(OC7=CC8=CC=C7)=C5)=C9)=CC%10=C9O[C@](C%11=CC(O8)=C(C(O)=O)C(OC%12=CC%13=CC=C%12)=C%11)([H])OC%14=C(C%10([H])CCC(O)=O)C=C%15C(O[C@](C%16=CC%17=C(C(O%13)=C%16)C(O)=O)([H])OC%18=CC(O[C@](C%19=CC(OC%20=CC(O%17)=CC=C%20)=C(C(OC%21=CC6=CC=C%21)=C%19)C(O)=O)([H])OC3=C2)=C4C=C%18[C@]%15([H])CCC(O)=O)=C%14)CCC(O)=O