o-Xylyleneglycoluriltetramer | SBID = 1844 | Compound | Custom Molecule

Struc Structure

Download Image Download CDX

Molecular Properties

Interactions: 6
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 8.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C38H36N16O8
M / g/mol: 844.81
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host
  • Name: o-Xylyleneglycoluriltetramer
  • Preferred Abbreviation: o-Xylyleneglycoluriltetramer
  • IUPAC Name:
  • CAS:
  • CID: -765
  • InChiKey: ILKDRRCBGRMMGU-VHRLUWJWSA-N
  • InChi: InChI=1S/C38H36N16O8/c55-31-39-9-19-5-1-2-6-20(19)10-40-23(39)25-43(31)13-47-27-29-51(35(47)59)17-53-30-28-49(37(53)61)15-45-26-24-41(33(45)57)11-21-7-3-4-8-22(21)12-42(24)34(58)46(26)16-50(28)38(62)54(30)18-52(29)36(60)48(27)14-44(25)32(40)56/h1-8,23-30H,9-18H2/t23-,24+,25+,26-,27-,28+,29+,30-
  • CanoSmiles: O=C1N2[C@@]3([H])[C@@]4([H])N1CC5=CC=CC=C5CN4C(N3CN(C(N6CN(C(N7CN(C(N8CC(C=CC=C9)=C9C%10)=O)[C@]([C@]8([H])N%10C%11=O)([H])N%11C%12)=O)[C@]([C@]7([H])N%12C%13=O)([H])N%13C%14)=O)[C@]([C@]6([H])N%14C%15=O)([H])N%15C2)=O
  • IsoSmiles: O=C1N2[C@@]3([H])[C@@]4([H])N1CC5=CC=CC=C5CN4C(N3CN(C(N6CN(C(N7CN(C(N8CC(C=CC=C9)=C9C%10)=O)[C@]([C@]8([H])N%10C%11=O)([H])N%11C%12)=O)[C@]([C@]7([H])N%12C%13=O)([H])N%13C%14)=O)[C@]([C@]6([H])N%14C%15=O)([H])N%15C2)=O