[6-[[(E,2S,3R)-1,3-bis(oxidanyl)octadec-4-en-2-yl]amino]-6-oxidanylidene-hexyl] 6-[2-[4-[(5Z)-5-[[1-bis(fluoranyl)boranyl-4-thiophen-2-yl-pyrrol-2-yl]methylidene]pyrrol-2-yl]phenoxy]ethanoylamino]hexanoate

Systemtic Name: [6-[[(E,2S,3R)-1,3-bis(oxidanyl)octadec-4-en-2-yl]amino]-6-oxidanylidene-hexyl] 6-[2-[4-[(5Z)-5-[[1-bis(fluoranyl)boranyl-4-thiophen-2-yl-pyrrol-2-yl]methylidene]pyrrol-2-yl]phenoxy]ethanoylamino]hexanoate Openeye Name: [6-[[(E,1S,2R)-2-hydroxy-1-(hydroxymethyl)heptadec-3-enyl]amino]-6-oxo-hexyl] 6-[[2-[4-[(5Z)-5-[[1-difluoroboranyl-4-(2-thienyl)pyrrol-2-yl]methylene]pyrrol-2-yl]phenoxy]acetyl]amino]hexanoate CAS Name: 6-[[2-[4-[(5Z)-5-[(1-difluoroboranyl-4-thiophen-2-yl-2-pyrrolyl)methylidene]-2-pyrrolyl]phenoxy]-1-oxoethyl]amino]hexanoic acid [6-[[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-6-oxohexyl] ester IUPAC Name: [6-[[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]amino]-6-oxohexyl] 6-[[2-[4-[(5Z)-5-[(1-difluoroboranyl-4-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetyl]amino]hexanoate Traditional Name: 6-[[2-[4-[(5Z)-5-[[1-difluoroboranyl-4-(2-thienyl)pyrrol-2-yl]methylene]pyrrol-2-yl]phenoxy]acetyl]amino]hexanoic acid [6-[[(E,1S,2R)-2-hydroxy-1-methylol-heptadec-3-enyl]amino]-6-keto-hexyl] ester Formula: C51H71BF2N4O7S MolecularWeight: 933.004846

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Descriptors Computed from Structure

Canonical SMILES:

B(N1C=C(C=C1C=C2C=CC(=N2)C3=CC=C(C=C3)OCC(=O)NCCCCCC(=O)OCCCCCC(=O)NC(CO)C(C=CCCCCCCCCCCCCC)O)C4=CC=CS4)(F)F

Isomeric SMILES

B(N1C=C(C=C1/C=C\2/C=CC(=N2)C3=CC=C(C=C3)OCC(=O)NCCCCCC(=O)OCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O)C4=CC=CS4)(F)F

InChI

InChI=1S/C51H71BF2N4O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-22-47(60)46(38-59)57-49(61)24-17-15-20-33-64-51(63)25-18-14-19-32-55-50(62)39-65-44-29-26-40(27-30-44)45-31-28-42(56-45)36-43-35-41(37-58(43)52(53)54)48-23-21-34-66-48/h16,21-23,26-31,34-37,46-47,59-60H,2-15,17-20,24-25,32-33,38-39H2,1H3,(H,55,62)(H,57,61)/b22-16+,42-36-/t46-,47+/m0/s1