Decamethylpresso cucurbit[5]uril | SBID = 1837 | Compound | Custom Molecule

Struc Structure

Download Image Download CDX

Molecular Properties

Interactions: 3
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: C45H60N20O10
M / g/mol: 1041.0
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, typical host
  • Name: Decamethylpresso cucurbit[5]uril
  • Preferred Abbreviation: Me10prCB[5]
  • IUPAC Name:
  • CAS:
  • CID: -759
  • InChiKey: XEIOPRKCTFBRTB-MZTKCFNSSA-N
  • InChi: InChI=1S/C45H60N20O10/c1-41(2)21-46-11-50-23-42(3,4)25-54(33(50)68)15-58-27-44(7,8)29-62(37(58)72)19-64-30-45(9,10)28-60(39(64)74)17-56-26-43(5,6)24-52(35(56)70)13-48(31(46)66)22(41)49-14-53(24)36(71)57(26)18-61(28)40(75)65(30)20-63(29)38(73)59(27)16-55(25)34(69)51(23)12-47(21)32(49)67/h21-30H,11-20H2,1-10H3/t21-,22+,23+,24?,25-,26?,27?,28-,29?,30+
  • 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(C(N(CN(C%13C6(C)C)C5=O)[C@H]%14N%15CN%13C7=O)=O)[C@@H](C%14(C)C)N%16C%15=O)C1N(C%16)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(C(N(CN(C%13C6(C)C)C5=O)[C@H]%14N%15CN%13C7=O)=O)[C@@H](C%14(C)C)N%16C%15=O)C1N(C%16)C2=O)=O