[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-3,15-dimethoxy-7,9,11,13-tetramethyl-10-oxidanyl-16-oxidanylidene-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-oxidanyl-pentan-2-yl]-6-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-2-oxidanyl-oxan-4-yl] (E)-4-[[2,5-bis(oxidanylidene)cyclopentyl]amino]-4-oxidanylidene-but-2-enoate

Systemtic Name: [(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-3,15-dimethoxy-7,9,11,13-tetramethyl-10-oxidanyl-16-oxidanylidene-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-3-oxidanyl-pentan-2-yl]-6-[(1E,3E)-hexa-1,3-dienyl]-5-methyl-2-oxidanyl-oxan-4-yl] (E)-4-[[2,5-bis(oxidanylidene)cyclopentyl]amino]-4-oxidanylidene-but-2-enoate Openeye Name: [(2R,4R,5S,6R)-6-[(1E,3E)-hexa-1,3-dienyl]-2-hydroxy-2-[(1S,2R,3S)-2-hydroxy-3-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-1-methyl-butyl]-5-methyl-tetrahydropyran-4-yl] (E)-4-[(2,5-dioxocyclopentyl)amino]-4-oxo-but-2-enoate CAS Name: (E)-4-[(2,5-dioxocyclopentyl)amino]-4-oxo-2-butenoic acid [(2R,4R,5S,6R)-6-[(1E,3E)-hexa-1,3-dienyl]-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-4-oxanyl] ester IUPAC Name: [(2R,4R,5S,6R)-6-[(1E,3E)-hexa-1,3-dienyl]-2-hydroxy-2-[(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyloxan-4-yl] (E)-4-[(2,5-dioxocyclopentyl)amino]-4-oxobut-2-enoate Traditional Name: (E)-4-[(2,5-diketocyclopentyl)amino]-4-keto-but-2-enoic acid [(2R,4R,5S,6R)-6-[(1E,3E)-hexa-1,3-dienyl]-2-hydroxy-2-[(1S,2R,3S)-2-hydroxy-3-[(2R,3S,4E,6E,9S,10S,11R,12E,14Z)-10-hydroxy-16-keto-3,15-dimethoxy-7,9,11,13-tetramethyl-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]-1-methyl-butyl]-5-methyl-tetrahydropyran-4-yl] ester Formula: C47H67NO13 MolecularWeight: 854.03378

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Descriptors Computed from Structure

Canonical SMILES:

CCC=CC=CC1C(C(CC(O1)(C(C)C(C(C)C2C(C=CC=C(CC(C(C(C=C(C=C(C(=O)O2)OC)C)C)O)C)C)OC)O)O)OC(=O)C=CC(=O)NC3C(=O)CCC3=O)C

Isomeric SMILES

CC/C=C/C=C/[C@@H]1[C@H]([C@@H](C[C@@](O1)([C@@H](C)[C@@H]([C@H](C)[C@@H]2[C@H](/C=C/C=C(/C[C@@H]([C@@H]([C@@H](/C=C(/C=C(/C(=O)O2)\OC)\C)C)O)C)\C)OC)O)O)OC(=O)/C=C/C(=O)NC3C(=O)CCC3=O)C

InChI

InChI=1S/C47H67NO13/c1-11-12-13-14-17-36-31(6)39(59-41(52)22-21-40(51)48-42-34(49)19-20-35(42)50)26-47(56,61-36)33(8)44(54)32(7)45-37(57-9)18-15-16-27(2)23-29(4)43(53)30(5)24-28(3)25-38(58-10)46(55)60-45/h12-18,21-22,24-25,29-33,36-37,39,42-45,53-54,56H,11,19-20,23,26H2,1-10H3,(H,48,51)/b13-12+,17-14+,18-15+,22-21+,27-16+,28-24+,38-25-/t29-,30+,31+,32-,33-,36+,37-,39+,43-,44+,45+,47+/m0/s1