N-[(E)-[1-[(2R,4S)-4-[[(4S,5S,6S)-4-azanyl-5,6-dimethyl-5-oxidanyl-oxan-2-yl]oxymethyl]-7-methoxy-4-methyl-2,5,12-tris(oxidanyl)-6,11-bis(oxidanylidene)-1,3-dihydrotetracen-2-yl]-2-oxidanyl-ethylidene]amino]-8-[2,5-bis(oxidanylidene)pyrrol-1-yl]octanamide

Systemtic Name: N-[(E)-[1-[(2R,4S)-4-[[(4S,5S,6S)-4-azanyl-5,6-dimethyl-5-oxidanyl-oxan-2-yl]oxymethyl]-7-methoxy-4-methyl-2,5,12-tris(oxidanyl)-6,11-bis(oxidanylidene)-1,3-dihydrotetracen-2-yl]-2-oxidanyl-ethylidene]amino]-8-[2,5-bis(oxidanylidene)pyrrol-1-yl]octanamide Openeye Name: N-[(E)-[1-[(2R,4S)-4-[[(4S,5S,6S)-4-amino-5-hydroxy-5,6-dimethyl-tetrahydropyran-2-yl]oxymethyl]-2,5,12-trihydroxy-7-methoxy-4-methyl-6,11-dioxo-1,3-dihydrotetracen-2-yl]-2-hydroxy-ethylidene]amino]-8-(2,5-dioxopyrrol-1-yl)octanamide CAS Name: N-[(E)-[1-[(2R,4S)-4-[[(4S,5S,6S)-4-amino-5-hydroxy-5,6-dimethyl-2-oxanyl]oxymethyl]-2,5,12-trihydroxy-7-methoxy-4-methyl-6,11-dioxo-1,3-dihydrotetracen-2-yl]-2-hydroxyethylidene]amino]-8-(2,5-dioxo-1-pyrrolyl)octanamide IUPAC Name: N-[(E)-[1-[(2R,4S)-4-[[(4S,5S,6S)-4-amino-5-hydroxy-5,6-dimethyloxan-2-yl]oxymethyl]-2,5,12-trihydroxy-7-methoxy-4-methyl-6,11-dioxo-1,3-dihydrotetracen-2-yl]-2-hydroxyethylidene]amino]-8-(2,5-dioxopyrrol-1-yl)octanamide Traditional Name: N-[(E)-[1-[(2R,4S)-4-[[(4S,5S,6S)-4-amino-5-hydroxy-5,6-dimethyl-tetrahydropyran-2-yl]oxymethyl]-2,5,12-trihydroxy-6,11-diketo-7-methoxy-4-methyl-1,3-dihydrotetracen-2-yl]-2-hydroxy-ethylidene]amino]-8-maleimido-caprylamide Formula: C42H52N4O13 MolecularWeight: 820.88128

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Descriptors Computed from Structure

Canonical SMILES:

CC1C(C(CC(O1)OCC2(CC(CC3=C(C4=C(C(=C32)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=NNC(=O)CCCCCCCN6C(=O)C=CC6=O)CO)O)C)N)(C)O

Isomeric SMILES

C[C@H]1[C@@]([C@H](CC(O1)OC[C@]2(C[C@@](CC3=C(C4=C(C(=C32)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(/C(=N/NC(=O)CCCCCCCN6C(=O)C=CC6=O)/CO)O)C)N)(C)O

InChI

InChI=1S/C42H52N4O13/c1-22-41(3,55)26(43)17-31(59-22)58-21-40(2)20-42(56,27(19-47)44-45-28(48)13-8-6-5-7-9-16-46-29(49)14-15-30(46)50)18-24-35(40)39(54)34-33(37(24)52)36(51)23-11-10-12-25(57-4)32(23)38(34)53/h10-12,14-15,22,26,31,47,52,54-56H,5-9,13,16-21,43H2,1-4H3,(H,45,48)/b44-27+/t22-,26-,31?,40+,41+,42-/m0/s1