[[2-[[(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]-butyl-carbamoyl]oxymethyl 4-methylbenzoate

Systemtic Name: [[2-[[(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]-butyl-carbamoyl]oxymethyl 4-methylbenzoate Openeye Name: [[2-[[(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]-butyl-carbamoyl]oxymethyl 4-methylbenzoate CAS Name: 4-methylbenzoic acid [[[2-[[(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]-butylamino]-oxomethoxy]methyl ester IUPAC Name: [[2-[[(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]-butylcarbamoyl]oxymethyl 4-methylbenzoate Traditional Name: 4-methylbenzoic acid [[2-[[(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]-butyl-carbamoyl]oxymethyl ester Formula: C39H47N5O12 MolecularWeight: 777.81678

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN(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)C

Isomeric SMILES

CCCCN(CC(=O)NC1=C(C2=C(CC3CC4[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)C

InChI

InChI=1S/C39H47N5O12/c1-7-8-13-44(38(53)56-18-55-37(52)20-11-9-19(2)10-12-20)17-26(45)41-24-16-25(42(3)4)22-14-21-15-23-30(43(5)6)33(48)29(36(40)51)35(50)39(23,54)34(49)27(21)32(47)28(22)31(24)46/h9-12,16,21,23,30,46-47,51,54H,7-8,13-15,17-18,40H2,1-6H3,(H,41,45)/b36-29-/t21?,23?,30-,39-/m0/s1