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p-sulfonatocalix[6]arene-(mono carboxymethyl-substituted) | SBID = 1305 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 11
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: -6.0
Number of H-Bond Donors: 12.0
Number of H-Bond Acceptors: 26.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C44H32O26S6
M / g/mol: 1169.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host, macrocycle, calixarene, sulfonatocalixarene
  • Name: p-sulfonatocalix[6]arene-(mono carboxymethyl-substituted)
  • Preferred Abbreviation: sCx6-mono(CH2CO2H)
  • IUPAC Name:
  • CAS:
  • CID: -451
  • InChiKey: JXLSDVPUYOTZDQ-UHFFFAOYSA-N
  • InChi: InChI=1S/C44H38O26S6/c45-38(46)19-70-44-30-5-28-15-35(74(61,62)63)13-26(42(28)50)3-24-11-33(72(55,56)57)9-22(40(24)48)1-20-7-32(71(52,53)54)8-21(39(20)47)2-23-10-34(73(58,59)60)12-25(41(23)49)4-27-14-36(75(64,65)66)16-29(43(27)51)6-31(44)18-37(17-30)76(67,68)69/h7-18,47-51H,1-6,19H2,(H,45,46)(H,52,53,54)(H,55,56,57)(H,58,59,60)(H,61,62,63)(H,64,65,66)(H,67,68,69)
  • CanoSmiles: OC(=O)COc1c2Cc3cc(cc(c3O)Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc5c(c(Cc1cc(c2)S(=O)(=O)O)cc(c5)S(=O)(=O)O)O)cc(c4)S(=O)(=O)O)O)c3O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
  • IsoSmiles: O=S(C1=CC(CC2=C(O)C(CC3=C(O)C4=CC(S([O-])(=O)=O)=C3)=CC(S([O-])(=O)=O)=C2)=C(O)C(CC5=CC(S([O-])(=O)=O)=CC(CC6=CC(S([O-])(=O)=O)=CC(CC7=CC(S([O-])(=O)=O)=CC(C4)=C7OCC(O)=O)=C6O)=C5O)=C1)([O-])=O