WNBP | SBID = 2551 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 30
PubChem TPSA/Å2:
Ertl TPSA/Å2: 394.88
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): -7.64
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: C62H72N8O24
M / g/mol: 1313.27428
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: WNBP
  • Preferred Abbreviation: WNBP
  • IUPAC Name:
  • CAS:
  • CID: -1111
  • InChiKey: OKJHWNYJYJYEEI-UHFFFAOYSA-N
  • InChi: InChI=1S/C62H48O24.8H3N/c63-55(64)23-79-47-19-51(83-27-59(71)72)43-15-39(47)13-40-17-45(53(85-29-61(75)76)21-49(40)81-25-57(67)68)35-7-3-32-4-8-36(12-38(32)11-35)46-18-42(50(82-26-58(69)70)22-54(46)86-30-62(77)78)14-41-16-44(34-6-2-31-1-5-33(43)9-37(31)10-34)52(84-28-60(73)74)20-48(41)80-24-56(65)66;;;;;;;;/h1-12,15-22H,13-14,23-30H2,(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78);8*1H3
  • CanoSmiles: [O-]C(=O)COc1cc(OCC(=O)[O-])c2-c3ccc4c(c3)cc(-c3cc(Cc5cc(-c6cc7cc(-c8cc(Cc1c2)c(OCC(=O)[O-])cc8OCC(=O)[O-])ccc7cc6)c(OCC(=O)[O-])cc5OCC(=O)[O-])c(cc3OCC(=O)[O-])OCC(=O)[O-])cc4.[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]
  • IsoSmiles: O=C(COC1=CC(OCC([O-])=O)=C2C=C1C3=CC4=CC(C5=CC(CC6=C(OCC([O-])=O)C=C(OCC([O-])=O)C(C7=CC8=CC(C9=C(OCC([O-])=O)C=C(OCC([O-])=O)C(C2)=C9)=CC=C8C=C7)=C6)=C(OCC([O-])=O)C=C5OCC([O-])=O)=CC=C4C=C3)[O-].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+].[NH4+]