Octamethylpresso cucurbit[5]uril | SBID = 1836 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 2
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: 10.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C42H54N20O10
M / g/mol: 999.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: cucurbituril, typical host
  • Name: Octamethylpresso cucurbit[5]uril
  • Preferred Abbreviation: Me8prCB[5]
  • IUPAC Name:
  • CAS:
  • CID: -758
  • InChiKey: PTLZBOZKJCSWJA-SPZDIANSSA-N
  • InChi: InChI=1S/C42H54N20O10/c1-39(2)21-47-9-43-19-20-45(29(43)63)11-49-22-40(3,4)24-53(33(49)67)15-57-26-42(7,8)28-61(37(57)71)17-59-27-41(5,6)25-55(35(59)69)13-51(31(47)65)23(39)52-14-56(25)36(70)60(27)18-62(28)38(72)58(26)16-54(24)34(68)50(22)12-46(20)30(64)44(19)10-48(21)32(52)66/h19-28H,9-18H2,1-8H3/t19?,20?,21?,22?,23?,24?,25-,26+,27+,28-
  • CanoSmiles: CC1(C)C(N2CN3[C@@H](C4(C)C)N(C(N(CN(C(N(CN5C6N7C8)[C@@H]9N8C%10=O)=O)[C@H](C9(C)C)N%10C%11)[C@@H]4N%11C3=O)=O)C%12)N%12C(N(CN%13C(N%14C(N%15CN%16C7=O)=O)C%15N(CN(C%16C6(C)C)C5=O)C%13=O)C1N(C%14)C2=O)=O
  • IsoSmiles: CC1(C)C(N2CN3[C@@H](C4(C)C)N(C(N(CN(C(N(CN5C6N7C8)[C@@H]9N8C%10=O)=O)[C@H](C9(C)C)N%10C%11)[C@@H]4N%11C3=O)=O)C%12)N%12C(N(CN%13C(N%14C(N%15CN%16C7=O)=O)C%15N(CN(C%16C6(C)C)C5=O)C%13=O)C1N(C%14)C2=O)=O