[[2-[[(5aR,6aS,7S,9Z,10aS)-9-[azanyl(oxidanyl)methylidene]-4,7-bis(dimethylamino)-1,10a,12-tris(oxidanyl)-8,10,11-tris(oxidanylidene)-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxidanylidene-ethyl]-tert-butyl-carbamoyl]oxymethyl 2,6-dimethylbenzoate

Systemtic Name: [[2-[[(5aR,6aS,7S,9Z,10aS)-9-[azanyl(oxidanyl)methylidene]-4,7-bis(dimethylamino)-1,10a,12-tris(oxidanyl)-8,10,11-tris(oxidanylidene)-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxidanylidene-ethyl]-tert-butyl-carbamoyl]oxymethyl 2,6-dimethylbenzoate Openeye Name: [[2-[[(5aR,6aS,7S,9Z,10aS)-9-[amino(hydroxy)methylene]-4,7-bis(dimethylamino)-1,10a,12-trihydroxy-8,10,11-trioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxo-ethyl]-tert-butyl-carbamoyl]oxymethyl 2,6-dimethylbenzoate CAS Name: 2,6-dimethylbenzoic acid [[[2-[[(5aR,6aS,7S,9Z,10aS)-9-[amino(hydroxy)methylidene]-4,7-bis(dimethylamino)-1,10a,12-trihydroxy-8,10,11-trioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylamino]-oxomethoxy]methyl ester IUPAC Name: [[2-[[(5aR,6aS,7S,9Z,10aS)-9-[amino(hydroxy)methylidene]-4,7-bis(dimethylamino)-1,10a,12-trihydroxy-8,10,11-trioxo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-oxoethyl]-tert-butylcarbamoyl]oxymethyl 2,6-dimethylbenzoate Traditional Name: 2,6-dimethylbenzoic acid [[2-[[(5aR,6aS,7S,9Z,10aS)-9-[amino(hydroxy)methylene]-4,7-bis(dimethylamino)-1,10a,12-trihydroxy-8,10,11-triketo-5a,6,6a,7-tetrahydro-5H-tetracen-2-yl]amino]-2-keto-ethyl]-tert-butyl-carbamoyl]oxymethyl ester Formula: C40H49N5O12 MolecularWeight: 791.84336

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=CC=C1)C)C(=O)OCOC(=O)N(CC(=O)NC2=C(C3=C(CC4CC5C(C(=O)C(=C(N)O)C(=O)C5(C(=O)C4=C3O)O)N(C)C)C(=C2)N(C)C)O)C(C)(C)C

Isomeric SMILES

CC1=C(C(=CC=C1)C)C(=O)OCOC(=O)N(CC(=O)NC2=C(C3=C(C[C@H]4C[C@H]5[C@@H](C(=O)/C(=C(\N)/O)/C(=O)[C@]5(C(=O)C4=C3O)O)N(C)C)C(=C2)N(C)C)O)C(C)(C)C

InChI

InChI=1S/C40H49N5O12/c1-18-11-10-12-19(2)26(18)37(53)56-17-57-38(54)45(39(3,4)5)16-25(46)42-23-15-24(43(6)7)21-13-20-14-22-30(44(8)9)33(49)29(36(41)52)35(51)40(22,55)34(50)27(20)32(48)28(21)31(23)47/h10-12,15,20,22,30,47-48,52,55H,13-14,16-17,41H2,1-9H3,(H,42,46)/b36-29-/t20-,22-,30-,40-/m0/s1