[(2S,3R,4R,6S)-6-[(2R,3S,6S)-6-[[(1S,4aS,12aR)-3-ethanoyl-9-methoxy-11-methyl-4,4a,6,12a-tetrakis(oxidanyl)-2,5,7,10-tetrakis(oxidanylidene)-1,12-dihydrotetracen-1-yl]oxy]-2-methyl-oxan-3-yl]oxy-2,4-dimethyl-4-oxidanyl-oxan-3-yl] (Z,4R)-2,4-dimethylhept-2-enoate

Systemtic Name: [(2S,3R,4R,6S)-6-[(2R,3S,6S)-6-[[(1S,4aS,12aR)-3-ethanoyl-9-methoxy-11-methyl-4,4a,6,12a-tetrakis(oxidanyl)-2,5,7,10-tetrakis(oxidanylidene)-1,12-dihydrotetracen-1-yl]oxy]-2-methyl-oxan-3-yl]oxy-2,4-dimethyl-4-oxidanyl-oxan-3-yl] (Z,4R)-2,4-dimethylhept-2-enoate Openeye Name: [(2S,3R,4R,6S)-6-[(2R,3S,6S)-6-[[(1S,4aS,12aR)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy]-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2,4-dimethyl-tetrahydropyran-3-yl] (Z,4R)-2,4-dimethylhept-2-enoate CAS Name: (Z,4R)-2,4-dimethyl-2-heptenoic acid [(2S,3R,4R,6S)-6-[[(2R,3S,6S)-6-[[(1S,4aS,12aR)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy]-2-methyl-3-oxanyl]oxy]-4-hydroxy-2,4-dimethyl-3-oxanyl] ester IUPAC Name: [(2S,3R,4R,6S)-6-[(2R,3S,6S)-6-[[(1S,4aS,12aR)-3-acetyl-4,4a,6,12a-tetrahydroxy-9-methoxy-11-methyl-2,5,7,10-tetraoxo-1,12-dihydrotetracen-1-yl]oxy]-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] (Z,4R)-2,4-dimethylhept-2-enoate Traditional Name: (Z,4R)-2,4-dimethylhept-2-enoic acid [(2S,3R,4R,6S)-6-[(2R,3S,6S)-6-[[(1S,4aS,12aR)-3-acetyl-4,4a,6,12a-tetrahydroxy-2,5,7,10-tetraketo-9-methoxy-11-methyl-1,12-dihydrotetracen-1-yl]oxy]-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2,4-dimethyl-tetrahydropyran-3-yl] ester Formula: C44H54O17 MolecularWeight: 854.88936

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C)C=C(C)C(=O)OC1C(OC(CC1(C)O)OC2CCC(OC2C)OC3C(=O)C(=C(C4(C3(CC5=C(C6=C(C(=O)C=C(C6=O)OC)C(=C5C4=O)O)C)O)O)O)C(=O)C)C

Isomeric SMILES

CCC[C@@H](C)/C=C(/C)\C(=O)O[C@@H]1[C@@H](O[C@H](C[C@@]1(C)O)O[C@H]2CC[C@@H](O[C@@H]2C)O[C@@H]3C(=O)C(=C([C@@]4([C@]3(CC5=C(C6=C(C(=O)C=C(C6=O)OC)C(=C5C4=O)O)C)O)O)O)C(=O)C)C

InChI

InChI=1S/C44H54O17/c1-10-11-18(2)14-19(3)41(52)61-39-23(7)58-29(17-42(39,8)53)59-26-12-13-28(57-22(26)6)60-40-36(49)31(21(5)45)37(50)44(55)38(51)32-24(16-43(40,44)54)20(4)30-33(35(32)48)25(46)15-27(56-9)34(30)47/h14-15,18,22-23,26,28-29,39-40,48,50,53-55H,10-13,16-17H2,1-9H3/b19-14-/t18-,22-,23+,26+,28+,29+,39-,40-,42-,43-,44-/m1/s1