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p-sulfonatocalix[6]arene-(mono amidomethyl-substituted) | SBID = 1306 | 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: 25.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C44H33NO25S6
M / g/mol: 1166.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host, macrocycle, calixarene, sulfonatocalixarene
  • Name: p-sulfonatocalix[6]arene-(mono amidomethyl-substituted)
  • Preferred Abbreviation: sCx6-mono(CH2CONH2)
  • IUPAC Name:
  • CAS:
  • CID: -452
  • InChiKey: NPFGNWLPWAEOIU-UHFFFAOYSA-H
  • InChi: InChI=1S/C44H41NO24S6/c45-1-2-69-44-31-7-29-17-36(73(60,61)62)15-27(42(29)49)5-25-13-34(71(54,55)56)11-23(40(25)47)3-21-9-33(70(51,52)53)10-22(39(21)46)4-24-12-35(72(57,58)59)14-26(41(24)48)6-28-16-37(74(63,64)65)18-30(43(28)50)8-32(44)20-38(19-31)75(66,67)68/h9-20,46-50H,1-8,45H2,(H,51,52,53)(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)/p-6
  • CanoSmiles: OC1=C2C=C(S(=O)([O-])=O)C=C1CC3=C(O)C(CC4=CC(S(=O)([O-])=O)=CC(CC5=CC(S(=O)([O-])=O)=CC(CC6=CC(S(=O)([O-])=O)=CC(CC(C=C(S(=O)([O-])=O)C=C7C2)=C7O)=C6O)=C5OCCN)=C4O)=CC(S(=O)([O-])=O)=C3
  • IsoSmiles: OC1=C2C=C(S(=O)([O-])=O)C=C1CC3=C(O)C(CC4=CC(S(=O)([O-])=O)=CC(CC5=CC(S(=O)([O-])=O)=CC(CC6=CC(S(=O)([O-])=O)=CC(CC(C=C(S(=O)([O-])=O)C=C7C2)=C7O)=C6O)=C5OCCN)=C4O)=CC(S(=O)([O-])=O)=C3