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Unsubstituted Bambus[6]uril | SBID = 1788 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 1
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: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C30H36N24O12
M / g/mol: 924.76
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: Unsubstituted Bambus[6]uril
  • Preferred Abbreviation: (H)BU[6]
  • IUPAC Name:
  • CAS:
  • CID: -719
  • InChiKey: HLHHJEYUBZGYJM-UHFFFAOYSA-N
  • InChi: InChI=1S/C30H36N24O12/c55-19-31-7-9(33-19)45-2-47-11-13(37-21(57)35-11)49(27(47)63)4-51-15-17(41-23(59)39-15)53(29(51)65)6-54-18-16(40-24(60)42-18)52(30(54)66)5-50-14-12(36-22(58)38-14)48(28(50)64)3-46-10-8(32-20(56)34-10)44(26(46)62)1-43(7)25(45)61/h7-18H,1-6H2,(H2,31,33,55)(H2,32,34,56)(H2,35,37,57)(H2,36,38,58)(H2,39,41,59)(H2,40,42,60)
  • CanoSmiles: O=C1N2CN3C4NC(=O)NC4N(C3=O)CN3C4NC(=O)NC4N(C3=O)CN3C4C(N(CN5C(=O)N(CN6C(=O)N(CN1C1C2NC(=O)N1)C1NC(=O)NC61)C1NC(=O)NC51)C3=O)NC(=O)N4
  • IsoSmiles: O=C1NC2C(N3C(N2CN(C(N4CN(C(N5CN(C(N6CN(C(N7CN(C(N8C3)=O)C(C8N9)NC9=O)=O)C(C7N%10)NC%10=O)=O)C(C6N%11)NC%11=O)=O)C(C5N%12)NC%12=O)=O)C(C4N%13)NC%13=O)=O)N1