[4-[[1-ethyl-3-methyl-6-octadecanoyloxy-2-(4-octadecanoyloxyphenyl)indol-5-yl]amino]-1-oxidanyl-4-oxidanylidene-1-phosphono-butyl]phosphonic acid

Systemtic Name: [4-[[1-ethyl-3-methyl-6-octadecanoyloxy-2-(4-octadecanoyloxyphenyl)indol-5-yl]amino]-1-oxidanyl-4-oxidanylidene-1-phosphono-butyl]phosphonic acid Openeye Name: [4-[[1-ethyl-3-methyl-6-octadecanoyloxy-2-(4-octadecanoyloxyphenyl)indol-5-yl]amino]-1-hydroxy-4-oxo-1-phosphono-butyl]phosphonic acid CAS Name: [4-[[1-ethyl-3-methyl-6-(1-oxooctadecoxy)-2-[4-(1-oxooctadecoxy)phenyl]-5-indolyl]amino]-1-hydroxy-4-oxo-1-phosphonobutyl]phosphonic acid IUPAC Name: [4-[[1-ethyl-3-methyl-6-octadecanoyloxy-2-(4-octadecanoyloxyphenyl)indol-5-yl]amino]-1-hydroxy-4-oxo-1-phosphonobutyl]phosphonic acid Traditional Name: [4-[[1-ethyl-3-methyl-6-stearoyloxy-2-(4-stearoyloxyphenyl)indol-5-yl]amino]-1-hydroxy-4-keto-1-phosphono-butyl]phosphonic acid Formula: C57H94N2O12P2 MolecularWeight: 1061.309982

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)C2=C(C3=CC(=C(C=C3N2CC)OC(=O)CCCCCCCCCCCCCCCCC)NC(=O)CCC(O)(P(=O)(O)O)P(=O)(O)O)C

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)OC1=CC=C(C=C1)C2=C(C3=CC(=C(C=C3N2CC)OC(=O)CCCCCCCCCCCCCCCCC)NC(=O)CCC(O)(P(=O)(O)O)P(=O)(O)O)C

InChI

InChI=1S/C57H94N2O12P2/c1-5-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-54(61)70-48-40-38-47(39-41-48)56-46(4)49-44-50(58-53(60)42-43-57(63,72(64,65)66)73(67,68)69)52(45-51(49)59(56)7-3)71-55(62)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-6-2/h38-41,44-45,63H,5-37,42-43H2,1-4H3,(H,58,60)(H2,64,65,66)(H2,67,68,69)