[(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(3S,4Z,6Z,9R,10S,11S,12R,13R,14Z,16E)-11-ethyl-3,17-dimethoxy-7,9,13,15-tetramethyl-10,12-bis(oxidanyl)-18-oxidanylidene-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-oxidanyl-pentan-2-yl]-5-methyl-2-oxidanyl-6-[(Z)-prop-1-enyl]oxan-4-yl] (E)-4-oxidanylidene-4-[(2-oxidanyl-5-oxidanylidene-cyclopenten-1-yl)amino]but-2-enoate

Systemtic Name: [(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(3S,4Z,6Z,9R,10S,11S,12R,13R,14Z,16E)-11-ethyl-3,17-dimethoxy-7,9,13,15-tetramethyl-10,12-bis(oxidanyl)-18-oxidanylidene-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-oxidanyl-pentan-2-yl]-5-methyl-2-oxidanyl-6-[(Z)-prop-1-enyl]oxan-4-yl] (E)-4-oxidanylidene-4-[(2-oxidanyl-5-oxidanylidene-cyclopenten-1-yl)amino]but-2-enoate Openeye Name: [(2R,4R,5S,6R)-2-[(1S,2R,3S)-3-[(3S,4Z,6Z,9R,10S,11S,12R,13R,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-2-hydroxy-1-methyl-butyl]-2-hydroxy-5-methyl-6-[(Z)-prop-1-enyl]tetrahydropyran-4-yl] (E)-4-[(2-hydroxy-5-oxo-cyclopenten-1-yl)amino]-4-oxo-but-2-enoate CAS Name: (E)-4-[(2-hydroxy-5-oxo-1-cyclopentenyl)amino]-4-oxo-2-butenoic acid [(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(3S,4Z,6Z,9R,10S,11S,12R,13R,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(Z)-prop-1-enyl]-4-oxanyl] ester IUPAC Name: [(2R,4R,5S,6R)-2-[(2S,3R,4S)-4-[(3S,4Z,6Z,9R,10S,11S,12R,13R,14Z,16E)-11-ethyl-10,12-dihydroxy-3,17-dimethoxy-7,9,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-3-hydroxypentan-2-yl]-2-hydroxy-5-methyl-6-[(Z)-prop-1-enyl]oxan-4-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate Traditional Name: (E)-4-[(2-hydroxy-5-keto-cyclopenten-1-yl)amino]-4-keto-but-2-enoic acid [(2R,4R,5S,6R)-2-[(1S,2R,3S)-3-[(3S,4Z,6Z,9R,10S,11S,12R,13R,14Z,16E)-11-ethyl-10,12-dihydroxy-18-keto-3,17-dimethoxy-7,9,13,15-tetramethyl-1-oxacyclooctadeca-4,6,14,16-tetraen-2-yl]-2-hydroxy-1-methyl-butyl]-2-hydroxy-5-methyl-6-[(Z)-prop-1-enyl]tetrahydropyran-4-yl] ester Formula: C48H71NO14 MolecularWeight: 886.07564

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(C(CC(=CC=CC(C(OC(=O)C(=CC(=CC(C1O)C)C)OC)C(C)C(C(C)C2(CC(C(C(O2)C=CC)C)OC(=O)C=CC(=O)NC3=C(CCC3=O)O)O)O)OC)C)C)O

Isomeric SMILES

CC[C@H]1[C@H]([C@@H](C/C(=C\C=C/[C@@H](C(OC(=O)/C(=C\C(=C/[C@H]([C@H]1O)C)\C)/OC)[C@@H](C)[C@H]([C@H](C)[C@]2(C[C@H]([C@@H]([C@H](O2)/C=C\C)C)OC(=O)/C=C/C(=O)NC3=C(CCC3=O)O)O)O)OC)/C)C)O

InChI

InChI=1S/C48H71NO14/c1-12-15-36-30(7)39(61-41(53)21-20-40(52)49-42-34(50)18-19-35(42)51)25-48(58,63-36)32(9)45(56)31(8)46-37(59-10)17-14-16-26(3)22-28(5)43(54)33(13-2)44(55)29(6)23-27(4)24-38(60-11)47(57)62-46/h12,14-17,20-21,23-24,28-33,36-37,39,43-46,50,54-56,58H,13,18-19,22,25H2,1-11H3,(H,49,52)/b15-12-,17-14-,21-20+,26-16-,27-23-,38-24+/t28-,29-,30-,31+,32+,33+,36-,37+,39-,43+,44-,45-,46?,48-/m1/s1