cucurbit[7]uril-hexaethylene glycol-berberine conjugate | SBID = 1950 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 12
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: 27.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C76H83BrN32O24
M / g/mol: 1908.57622
Complexity:
Number of Conformers:

Identifiers

  • Tags: macrocycle
  • Name: cucurbit[7]uril-hexaethylene glycol-berberine conjugate
  • Preferred Abbreviation: CB7-HEG-BC
  • IUPAC Name:
  • CAS:
  • CID: -840
  • InChiKey: XMJDJJNQNDEOLQ-UHFFFAOYSA-N
  • InChi: InChI=1S/C76H82N32O24.BrH/c109-48-43-22-79-5-4-40-19-46-47(131-38-130-46)20-42(40)44(79)18-39(43)2-3-45(48)129-8-1-7-124-10-12-126-14-16-128-17-15-127-13-11-125-9-6-80-21-41(77-78-80)23-132-76-61-105-34-101-58-57-97(70(101)118)30-93-54-53-89(66(93)114)26-85-50-49-81(62(85)110)24-83-51-52-87(64(83)112)28-91-55-56-95(68(91)116)32-99-59-60(103(72(99)120)36-107(76)74(105)122)104-37-108(76)75(123)106(61)35-102(58)71(119)98(57)31-94(54)67(115)90(53)27-86(50)63(111)82(49)25-84(51)65(113)88(52)29-92(55)69(117)96(56)33-100(59)73(104)121;/h2-3,18-22,49-61H,1,4-17,23-38H2;1H
  • CanoSmiles: O=C1N2CN3C4N5CN6C2C2(N1CN1[C@@H]7N(CN2C6=O)C(=O)N2[C@@H]7N(C1=O)CN1[C@@H]6N(C2)C(=O)N2C6N(C1=O)CN1C6N(C2)C(=O)N2C6N(C1=O)CN1C(=O)N6CN7C(=O)N8CN(C3=O)C4N(C5=O)CN3C8C7N(C3=O)CN3C6C1N(C3=O)C2)OCc1nnn(c1)CCOCCOCCOCCOCCOCCCOc1ccc2c(c1O)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(CCOCCOCCOCCOCCOCCCOC%18=C(O)C%19=C[N+]%20=C(C=C%19C=C%18)C%21=CC%22=C(OCO%22)C=C%21CC%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-]