Calixarene | SBID = 1138 | Compound | Custom Molecule

Struc Structure

Download Image Download CDX

Molecular Properties

Interactions: 7
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: -4.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 16.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C76H116O16S4----
M / g/mol: 1413.98464
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, calixarene, typical host
  • Name: Calixarene
  • Preferred Abbreviation: sCx4-12C
  • IUPAC Name:
  • CAS:
  • CID: -362
  • InChiKey: CPVLGONFFGCKBJ-UHFFFAOYSA-J
  • InChi: InChI=1S/C76H120O16S4/c1-5-9-13-17-21-25-29-33-37-41-45-89-73-61-49-63-55-70(94(80,81)82)57-65(74(63)90-46-42-38-34-30-26-22-18-14-10-6-2)51-67-59-72(96(86,87)88)60-68(76(67)92-48-44-40-36-32-28-24-20-16-12-8-4)52-66-58-71(95(83,84)85)56-64(50-62(73)54-69(53-61)93(77,78)79)75(66)91-47-43-39-35-31-27-23-19-15-11-7-3/h53-60H,5-52H2,1-4H3,(H,77,78,79)(H,80,81,82)(H,83,84,85)(H,86,87,88)/p-4
  • CanoSmiles: CCCCCCCCCCCCOc1c2Cc3cc(cc(c3OCCCCCCCCCCCC)Cc3cc(cc(Cc4c(c(Cc1cc(c2)S(=O)(=O)[O-])cc(c4)S(=O)(=O)[O-])OCCCCCCCCCCCC)c3OCCCCCCCCCCCC)S(=O)(=O)[O-])S(=O)(=O)[O-]
  • IsoSmiles: CCCCCCCCCCCCO[C@@]2=C(C=[C@](S(=O)([O-])=O)C=[C@@]2C[C@]3=C[C@@]([S@](=O)([O-])=O)=C[C@@](C[C@]4=C[C@@](S(=O)([O-])=O)=CC5=[C@]4OCCCCCCCCCCCC)=[C@]3OCCCCCCCCCCCC)CC1=CC(S(=O)([O-])=O)=CC(C5)=C1OCCCCCCCCCCCC