[[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-bis(fluoranyl)benzoate

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-bis(fluoranyl)benzoate 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-difluorobenzoate CAS Name: 2,6-difluorobenzoic 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-difluorobenzoate Traditional Name: 2,6-difluorobenzoic 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: C38H43F2N5O12 MolecularWeight: 799.771126

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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=C(C=CC=C5F)F

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=C(C=CC=C5F)F

InChI

InChI=1S/C38H43F2N5O12/c1-37(2,3)45(36(54)57-15-56-35(53)26-19(39)9-8-10-20(26)40)14-23(46)42-21-13-22(43(4)5)17-11-16-12-18-28(44(6)7)31(49)27(34(41)52)33(51)38(18,55)32(50)24(16)30(48)25(17)29(21)47/h8-10,13,16,18,28,47-48,52,55H,11-12,14-15,41H2,1-7H3,(H,42,46)/b34-27-/t16-,18-,28-,38-/m0/s1