1,12-dimethyl-2,5,8,11,13,16,19,22,23,26,29-undecaoxabicyclo[10.10.7]nonacosane | SBID = 1374 | 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: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 11.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C20H38O11
M / g/mol: 454.50912
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, typical host
  • Name: 1,12-dimethyl-2,5,8,11,13,16,19,22,23,26,29-undecaoxabicyclo[10.10.7]nonacosane
  • Preferred Abbreviation: o-(Me)2-2.2.1
  • IUPAC Name:
  • CAS:
  • CID: -499
  • InChiKey: GGGXPHORTZTTEP-UHFFFAOYSA-N
  • InChi: InChI=1S/C20H38O11/c1-19-26-13-7-21-3-5-23-9-15-28-20(2,31-18-12-25-11-17-30-19)29-16-10-24-6-4-22-8-14-27-19/h3-18H2,1-2H3
  • CanoSmiles: C[C@]12OCCOCCO[C@@](C)(OCCOCCOCCO2)OCCOCCOCCO1
  • IsoSmiles: C[C@@]1(OCCOCCO2)OCCOCCOCCO[C@]2(OCCOCCOCCO1)C