cyclopentanocucurbit[6]uril | SBID = 2630 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 4
PubChem TPSA/Å2:
Ertl TPSA/Å2: 282.6
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): -3.95
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: C54H60N24O12
M / g/mol: 1237.2078
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host
  • Name: cyclopentanocucurbit[6]uril
  • Preferred Abbreviation: CyP6Q[6]
  • IUPAC Name:
  • CAS:
  • CID: -1174
  • InChiKey: ODIYWMSSSMRYHV-UHFFFAOYSA-N
  • InChi: InChI=1S/C54H60N24O12/c79-31-55-19-59-33(81)63-23-67-37(85)71-27-75-41(89)77-29-73-39(87)69-25-65-35(83)61-21-57(31)44-8-1-7-43(44,55)56-20-60-34(82)64(47(63)11-2-9-45(47,59)60)24-68-38(86)72(51(71)15-4-13-49(51,67)68)28-76-42(90)78(54(77)18-6-17-53(54,75)76)30-74-40(88)70(50(69)14-5-16-52(50,73)74)26-66-36(84)62(22-58(44)32(56)80)46(61)10-3-12-48(46,65)66/h1-30H2
  • CanoSmiles: O=C1N2CN3C(=O)N4C56[C@@]3(CCC5)N3CN5C72C2(N1CN1C(=O)N8[C@@]9%10[C@@]1(CCC9)N(CN2C5=O)C(=O)N%10CN1C25N(C8)C(=O)N8[C@@]5(CCC2)N(C1=O)CN1[C@]25N(C8)C(=O)N8CN9C(=O)N(C4)[C@@]4%10N(CN6C3=O)C(=O)N([C@]9%10CCC4)CN(C28CCC5)C1=O)CCC7
  • IsoSmiles: O=C1N2CN3C([N@@](C([N@]4CN(C56N(C7)C(N(C5(CCC6)N8CN9%10)CN([C@]9%11[C@]%12(CCC%11)N%13CN(C(N%14CN%15%16)=O)C%17([C@@]%14(CCC%17)N%18C[N@@]%19[C@]%15(CCC%20)C%21%20N%22C%16=O)N(C%18=O)CN%12C%10=O)C%13=O)=O)C8=O)=O)C[N@]([C@@]2%23[C@]%24(CCC%23)N1C%22)C([N@]%24C[N@]%21C%19=O)=O)(CCC%25)[C@@]4%25N7C3=O