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Monohydroxycucurbit[7]uril | SBID = 2141 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 8
PubChem TPSA/Å2:
Ertl TPSA/Å2: 349.93
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): -8.75
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: C42H42N28O15
M / g/mol: 1178.96148
Complexity:
Number of Conformers:

Identifiers

  • Tags: typical host
  • Name: Monohydroxycucurbit[7]uril
  • Preferred Abbreviation: CB7-OH
  • IUPAC Name:
  • CAS:
  • CID: -945
  • InChiKey: MORDJPGOOHLSRC-UHFFFAOYSA-N
  • InChi: InChI=1S/C42H42N28O15/c71-28-43-1-45-17-18-49(30(45)73)5-53-21-22-57(34(53)77)9-61-25-26-65(38(61)81)13-69-40(83)67-11-63-24-23-59(36(63)79)7-55-20-19-51(32(55)75)3-47(28)16-15(43)44-2-46(17)31(74)50(18)6-54(21)35(78)58(22)10-62(25)39(82)66(26)14-70-41(84)68(27(67)42(69,70)85)12-64(24)37(80)60(23)8-56(20)33(76)52(19)4-48(16)29(44)72/h15-27,85H,1-14H2
  • CanoSmiles: O=C1N2CN3C(=O)N4C5C3N3CN6C2C2N1CN1C(=O)N7[C@H]8[C@@H]1N(CN2C6=O)C(=O)N8CN1C2(N(C7)C(=O)N6[C@@H]2N(C1=O)CN1[C@H]2N(C6)C(=O)N6[C@H]2N(C1=O)CN1C(=O)N2CN7C8C(N(C4)C(=O)N8CN4C2C1N(C4=O)C6)N(CN5C3=O)C7=O)O
  • IsoSmiles: O=C(N1C2N3CN4C5N6C1)N(CN78)C2N(CN9C8C(N(C%10)C9=O)N(CN(C(N(C[N@]%11C(N%12C%13)=O)C%14N%15CN%16C(N([C@H]%12[C@@H]%16%11)CN%17C(N(C([N@]%18C[N@]%19[C@@H]%20[C@H]%21N%22CN(C4=O)C5[N@@](C[N@]%21C%19=O)C6=O)(O)[C@H]%17[N@]%13C%18=O)CN%20C%22=O)=O)=O)=O)C%14N%10C%15=O)C7=O)C3=O