Hemimethyl-substituted Cucurbit[7]uril, Cucurbituril[7] | SBID = 546 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 5
PubChem TPSA/Å2:
Ertl TPSA/Å2:
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3):
Charge:
Number of H-Bond Donors:
Number of H-Bond Acceptors:
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C49H56N28O14
M / g/mol: 1261.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, typical host
  • Name: Hemimethyl-substituted Cucurbit[7]uril, Cucurbituril[7]
  • Preferred Abbreviation: HMe-CB7
  • IUPAC Name:
  • CAS:
  • CID: -122
  • InChiKey: WUXBTHUXKVVXNY-JZCXSNBESA-N
  • InChi: InChI=1S/C49H56N28O14/c1-43-22-50-8-52-23-44(2)66(31(52)80)14-60-27-48(6)74(39(60)88)20-76-41(90)62-16-68-33(82)54-10-56-25-46(4)70(35(56)84)18-72-37(86)58(12-64(43)29(50)78)26-47(72,5)73-19-71(46)36(85)57(25)11-55-24(54)45(68,3)69(34(55)83)17-63-28(62)49(76,7)77(42(63)91)21-75(48)40(89)61(27)15-67(44)32(81)53(23)9-51(22)30(79)65(43)13-59(26)38(73)87/h22-28H,8-21H2,1-7H3/t22?,23-,24?,25?,26?,27+,28-,43-,44+,45+,46+,47-,48+,49-
  • CanoSmiles: O=C(N1C2N3CN4C5N6C1)N(CN78)[C@@]2(C)N(CN9[C@]8(C)C(N(C%10)C9=O)N(CN(C(N(C[N@]%11C(N%12C%13)=O)C%14N%15C[N@@]%16C([N@]([C@@]%12(C)[C@@H]%16%11)C[N@]%17C([N@](C([N@]%18C[N@]%19C%20(C)[C@H]%21N%22C[N@](C4=O)[C@]5(C)[N@@](C[N@]%21C%19=O)C6=O)(C)[C@H]%17[N@]%13C%18=O)C[N@]%20C%22=O)=O)=O)=O)[C@]%14(C)N%10C%15=O)C7=O)C3=O
  • IsoSmiles: O=C(N1C2N3CN4C5N6C1)N(CN78)[C@@]2(C)N(CN9[C@]8(C)C(N(C%10)C9=O)N(CN(C(N(C[N@]%11C(N%12C%13)=O)C%14N%15C[N@@]%16C([N@]([C@@]%12(C)[C@@H]%16%11)C[N@]%17C([N@](C([N@]%18C[N@]%19C%20(C)[C@H]%21N%22C[N@](C4=O)[C@]5(C)[N@@](C[N@]%21C%19=O)C6=O)(C)[C@H]%17[N@]%13C%18=O)C[N@]%20C%22=O)=O)=O)=O)[C@]%14(C)N%10C%15=O)C7=O)C3=O