cucurbit[7]uril-tetraethylene glycol-berberine conjugate | SBID = 1949 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 13
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: 23.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C72H75BrN32O22
M / g/mol: 1820.498
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle, cucurbituril
  • Name: cucurbit[7]uril-tetraethylene glycol-berberine conjugate
  • Preferred Abbreviation: CB7-TEG-BC
  • IUPAC Name:
  • CAS:
  • CID: -839
  • InChiKey: ZQAXRRPXBQGZAS-UHFFFAOYSA-M
  • InChi: InChI=1S/C66H69N28O20.BrH/c1-107-39-3-2-33-14-38-36-16-41-40(112-32-113-41)15-34(36)4-5-69(38)18-37(33)42(39)111-13-12-110-11-10-109-9-8-108-7-6-70-17-35(67-68-70)19-114-66-53-91-28-87-50-49-83(60(87)101)24-79-46-45-75(56(79)97)20-71-43-44-73(54(71)95)22-77-47-48-81(58(77)99)26-85-51-52(89(62(85)103)30-93(66)64(91)105)90-31-94(66)65(106)92(53)29-88(50)61(102)84(49)25-80(46)57(98)76(45)21-72(43)55(96)74(44)23-78(47)59(100)82(48)27-86(51)63(90)104;/h2-3,14-18,43-53H,4-13,19-32H2,1H3;1H/q+1;/p-1
  • CanoSmiles: COc1ccc2c(c1OCCOCCOCCOCCn1nnc(c1)COC13N4CN5[C@@H]6N7CN1C(=O)N1C3N(C4=O)CN3C4N(C1)C(=O)N1C4N(C3=O)CN3C4N(C1)C(=O)N1C4N(C3=O)CN3C(=O)N4CN8C(=O)N9CN(C5=O)[C@H]6N(C7=O)CN5[C@@H]9C8N(C5=O)CN5C4C3N(C1)C5=O)c[n+]1c(-c3cc4OCOc4cc3CC1)c2.[Br-]
  • IsoSmiles: O=C1N(CN2C(N3CN4C5=O)C(N(C[N@]6C([N@@](C[N@@]7[C@H]8C([N@@](CN(C9=O)C%10C(N9C%11)N%12C%13)C7=O)[N@@](CN%10C%12=O)C([N@]8C%14)=O)[C@H]%15[N@@]%14C([N@@]%16[C@H]%156)=O)=O)C2=O)(OCC%17=CN(CCOCCOCCOCCOC%18=C(OC)C=CC(C%18=C%19)=CC%20=[N+]%19CCC%21=CC(OCO%22)=C%22C=C%21%20)N=N%17)N(C%16)C3=O)C4C(N1CN%23%24)N5CN(C%25=O)C%23C%26N%25CN%27C(N%28CN%26C%24=O)C(N%11C%28=O)N%13C%27=O.[Br-]