Acylic 2,2'-(1,4-phenylenebis(oxy))diacetic acid Cucurbituril (tetrameric glycouril unit) | SBID = 2559 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 35
PubChem TPSA/Å2:
Ertl TPSA/Å2: 0.0
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 0.0
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula:
M / g/mol: 1197.06
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: Acylic 2,2'-(1,4-phenylenebis(oxy))diacetic acid Cucurbituril (tetrameric glycouril unit)
  • Preferred Abbreviation: CB5a
  • IUPAC Name:
  • CAS:
  • CID: -1118
  • InChiKey: XIYNKZVEKMURGY-BGGMTUEASA-N
  • InChi: InChI=1S/C50H52N16O20/c1-47-49(3)63-19-55-37-35-51(39(55)75)17-53-36-38-57(41(53)77)21-65-45(81)61-11-25-26(30(86-16-34(73)74)8-7-29(25)85-15-33(71)72)12-62-46(82)66(50(65,4)48(61,62)2)22-58(38)42(78)54(36)18-52(35)40(76)56(37)20-64(49)44(80)60(47)10-24-23(9-59(47)43(63)79)27(83-13-31(67)68)5-6-28(24)84-14-32(69)70/h5-8,35-38H,9-22H2,1-4H3,(H,67,68)(H,69,70)(H,71,72)(H,73,74)/t35-,36+,37+,38-,47+,48-,49-,50+
  • CanoSmiles:
  • IsoSmiles: [H][C@]1(N2C(N3CN4[C@@]5([H])[C@](N6C4=O)([H])N(CN7C(N(C8)[C@@]9(C)[C@]7(C)N(C6)C(N9CC%10=C8C(OCC(O)=O)=CC=C%10OCC(O)=O)=O)=O)C(N5C%11)=O)=O)[C@]3([H])N%11C(N1CN%12[C@@]%13(C)[C@@](N%14C(N%13C2)=O)(C)N(CC(C(OCC(O)=O)=CC=C%15OCC(O)=O)=C%15C%14)C%12=O)=O