[[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 4-phenylbenzoate

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 4-phenylbenzoate 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 4-phenylbenzoate CAS Name: 4-phenylbenzoic 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 4-phenylbenzoate Traditional Name: 4-phenylbenzoic 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: C44H49N5O12 MolecularWeight: 839.88616

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)N(CC(=O)NC1=C(C2=C(CC3CC4C(C(=O)C(=C(N)O)C(=O)C4(C(=O)C3=C2O)O)N(C)C)C(=C1)N(C)C)O)C(=O)OCOC(=O)C5=CC=C(C=C5)C6=CC=CC=C6

Isomeric SMILES

CC(C)(C)N(CC(=O)NC1=C(C2=C(C[C@H]3C[C@H]4[C@@H](C(=O)/C(=C(\N)/O)/C(=O)[C@]4(C(=O)C3=C2O)O)N(C)C)C(=C1)N(C)C)O)C(=O)OCOC(=O)C5=CC=C(C=C5)C6=CC=CC=C6

InChI

InChI=1S/C44H49N5O12/c1-43(2,3)49(42(58)61-21-60-41(57)24-15-13-23(14-16-24)22-11-9-8-10-12-22)20-30(50)46-28-19-29(47(4)5)26-17-25-18-27-34(48(6)7)37(53)33(40(45)56)39(55)44(27,59)38(54)31(25)36(52)32(26)35(28)51/h8-16,19,25,27,34,51-52,56,59H,17-18,20-21,45H2,1-7H3,(H,46,50)/b40-33-/t25-,27-,34-,44-/m0/s1