[(1R,3E,11R,11aS,12aS)-3-[azanyl(oxidanyl)methylidene]-4a,11-dimethoxy-11-methyl-8-[(2R,4R,5S,6R)-6-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanyl-oxan-2-yl]-6,7-bis(oxidanyl)-2,4,5-tris(oxidanylidene)-1,11a,12,12a-tetrahydrotetracen-1-yl] 2-oxidanylbenzoate

Systemtic Name: [(1R,3E,11R,11aS,12aS)-3-[azanyl(oxidanyl)methylidene]-4a,11-dimethoxy-11-methyl-8-[(2R,4R,5S,6R)-6-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-4-oxidanyl-oxan-2-yl]-6,7-bis(oxidanyl)-2,4,5-tris(oxidanylidene)-1,11a,12,12a-tetrahydrotetracen-1-yl] 2-oxidanylbenzoate Openeye Name: [(1R,3E,11R,11aS,12aS)-3-[amino(hydroxy)methylene]-6,7-dihydroxy-8-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-tetrahydropyran-2-yl]-4a,11-dimethoxy-11-methyl-2,4,5-trioxo-1,11a,12,12a-tetrahydrotetracen-1-yl] 2-hydroxybenzoate CAS Name: 2-hydroxybenzoic acid [(1R,3E,11R,11aS,12aS)-3-[amino(hydroxy)methylidene]-6,7-dihydroxy-8-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(Z)-2-methyl-1-oxobut-2-enoxy]-2-oxanyl]-4a,11-dimethoxy-11-methyl-2,4,5-trioxo-1,11a,12,12a-tetrahydrotetracen-1-yl] ester IUPAC Name: [(1R,3E,11R,11aS,12aS)-3-[amino(hydroxy)methylidene]-6,7-dihydroxy-8-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]-4a,11-dimethoxy-11-methyl-2,4,5-trioxo-1,11a,12,12a-tetrahydrotetracen-1-yl] 2-hydroxybenzoate Traditional Name: 2-hydroxybenzoic acid [(1R,3E,11R,11aS,12aS)-3-[amino(hydroxy)methylene]-6,7-dihydroxy-8-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(Z)-2-methylbut-2-enoyl]oxy-tetrahydropyran-2-yl]-2,4,5-triketo-4a,11-dimethoxy-11-methyl-1,11a,12,12a-tetrahydrotetracen-1-yl] ester Formula: C40H43NO15 MolecularWeight: 777.76712

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Descriptors Computed from Structure

Canonical SMILES:

CC=C(C)C(=O)OC1C(OC(CC1O)C2=C(C3=C(C=C2)C(C4CC5C(C(=O)C(=C(N)O)C(=O)C5(C(=O)C4=C3O)OC)OC(=O)C6=CC=CC=C6O)(C)OC)O)C

Isomeric SMILES

C/C=C(/C)\C(=O)O[C@@H]1[C@H](O[C@H](C[C@H]1O)C2=C(C3=C(C=C2)[C@]([C@H]4C[C@H]5[C@H](C(=O)/C(=C(/N)\O)/C(=O)C5(C(=O)C4=C3O)OC)OC(=O)C6=CC=CC=C6O)(C)OC)O)C

InChI

InChI=1S/C40H43NO15/c1-7-16(2)37(50)55-32-17(3)54-25(15-24(32)43)19-12-13-20-26(29(19)44)30(45)27-21(39(20,4)52-5)14-22-33(56-38(51)18-10-8-9-11-23(18)42)31(46)28(36(41)49)35(48)40(22,53-6)34(27)47/h7-13,17,21-22,24-25,32-33,42-45,49H,14-15,41H2,1-6H3/b16-7-,36-28+/t17-,21+,22+,24-,25-,32-,33-,39+,40?/m1/s1