(3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-7-methoxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6-[(2S,3R,4S,6R)-6-methyl-4-[methyl(naphthalen-2-ylmethyl)amino]-3-oxidanyl-oxan-2-yl]oxy-10-[(E)-4-(4-methylpiperazin-1-yl)but-2-enoxy]imino-12,13-bis(oxidanyl)-1-oxacyclotetradecan-2-one

Systemtic Name: (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-7-methoxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-6-[(2S,3R,4S,6R)-6-methyl-4-[methyl(naphthalen-2-ylmethyl)amino]-3-oxidanyl-oxan-2-yl]oxy-10-[(E)-4-(4-methylpiperazin-1-yl)but-2-enoxy]imino-12,13-bis(oxidanyl)-1-oxacyclotetradecan-2-one Openeye Name: (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-naphthylmethyl)amino]tetrahydropyran-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-4-(4-methylpiperazin-1-yl)but-2-enoxy]imino-oxacyclotetradecan-2-one CAS Name: (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-6-[[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-naphthalenylmethyl)amino]-2-oxanyl]oxy]-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-4-(4-methyl-1-piperazinyl)but-2-enoxy]imino-oxacyclotetradecan-2-one IUPAC Name: (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(naphthalen-2-ylmethyl)amino]oxan-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-4-(4-methylpiperazin-1-yl)but-2-enoxy]imino-oxacyclotetradecan-2-one Traditional Name: (3R,4S,5S,6R,7S,9R,10E,11S,12R,13S,14R)-14-ethyl-12,13-dihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-[methyl(2-naphthylmethyl)amino]tetrahydropyran-2-yl]oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-10-[(E)-4-(4-methylpiperazino)but-2-enyl]oximino-oxacyclotetradecan-2-one Formula: C57H92N4O13 MolecularWeight: 1041.35938

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(C(C(C(=NOCC=CCN2CCN(CC2)C)C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)CC5=CC6=CC=CC=C6C=C5)O)(C)OC)C)C)O)(C)O

Isomeric SMILES

CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OC/C=C/CN2CCN(CC2)C)/[C@@H](C[C@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)CC5=CC6=CC=CC=C6C=C5)O)(C)OC)C)C)O)(C)O

InChI

InChI=1S/C57H92N4O13/c1-15-45-57(10,66)50(63)37(4)47(58-69-29-19-18-24-61-27-25-59(11)26-28-61)35(2)32-56(9,68-14)52(38(5)49(39(6)53(65)72-45)73-46-33-55(8,67-13)51(64)40(7)71-46)74-54-48(62)44(30-36(3)70-54)60(12)34-41-22-23-42-20-16-17-21-43(42)31-41/h16-23,31,35-40,44-46,48-52,54,62-64,66H,15,24-30,32-34H2,1-14H3/b19-18+,58-47+/t35-,36-,37+,38+,39-,40+,44+,45-,46+,48-,49+,50-,51+,52-,54+,55-,56+,57-/m1/s1