syn oxatube | SBID = 2486 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 12
PubChem TPSA/Å2:
Ertl TPSA/Å2: 92.3
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): 15.63
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: C66H68O10
M / g/mol: 1021.24012
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host
  • Name: syn oxatube
  • Preferred Abbreviation: syn oxatube
  • IUPAC Name:
  • CAS:
  • CID: -1078
  • InChiKey: GSDHBERFHGECTJ-UHFFFAOYSA-N
  • InChi: InChI=1S/C66H68O10/c1-5-9-29-69-53-21-17-43-39-13-25-57-63(43)47-33-61(73-57)74-58-27-15-41-45(64(47)58)19-23-55(71-31-11-7-3)51(41)37-68-38-52-42-16-28-60-66(46(42)20-24-56(52)72-32-12-8-4)48-34-62(76-60)75-59-26-14-40-44(65(48)59)18-22-54(70-30-10-6-2)50(40)36-67-35-49(39)53/h13-28,47-48,61-62H,5-12,29-38H2,1-4H3
  • CanoSmiles: CCCCOc1ccc2c3c1COCc1c(OCCCC)ccc4c1ccc1c4C4CC(O1)Oc1c4c4ccc(c(COCc5c6c(c7C8c2c(cc3)OC(C8)Oc7cc6)ccc5OCCCC)c4cc1)OCCCC
  • IsoSmiles: CCCCOC(C=C1)=C(COCC2=C3OCCCC)C4=C1C5=C(C=C4)OC6CC5C7=C(O6)C=CC8=C7C=CC(OCCCC)=C8COCC9=C(OCCCC)C=CC%10=C9C=CC%11=C%10C%12C%13=C(C=CC2=C%13C=C3)OC(O%11)C%12