[(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyl-oxan-2-yl]oxymethyl]-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-4-(dimethylamino)-6-methyl-oxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-2,10-bis(oxidanylidene)-7-[(E)-4-oxidanylidenepent-2-enyl]-1-oxacyclohexadeca-11,13-dien-4-yl] 2-(4-nitrophenyl)ethanoate

Systemtic Name: [(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyl-oxan-2-yl]oxymethyl]-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-4-(dimethylamino)-6-methyl-oxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-2,10-bis(oxidanylidene)-7-[(E)-4-oxidanylidenepent-2-enyl]-1-oxacyclohexadeca-11,13-dien-4-yl] 2-(4-nitrophenyl)ethanoate Openeye Name: [(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetoxy-3,4-dimethoxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]-6-[(2S,3S,4R,5R,6S)-3,5-diacetoxy-4-(dimethylamino)-6-methyl-tetrahydropyran-2-yl]oxy-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-[(E)-4-oxopent-2-enyl]-1-oxacyclohexadeca-11,13-dien-4-yl] 2-(4-nitrophenyl)acetate CAS Name: 2-(4-nitrophenyl)acetic acid [(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyl-2-oxanyl]oxymethyl]-6-[[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-4-(dimethylamino)-6-methyl-2-oxanyl]oxy]-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-[(E)-4-oxopent-2-enyl]-1-oxacyclohexadeca-11,13-dien-4-yl] ester IUPAC Name: [(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetyloxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-6-[(2S,3S,4R,5R,6S)-3,5-diacetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-16-ethyl-5,9,13-trimethyl-2,10-dioxo-7-[(E)-4-oxopent-2-enyl]-1-oxacyclohexadeca-11,13-dien-4-yl] 2-(4-nitrophenyl)acetate Traditional Name: 2-(4-nitrophenyl)acetic acid [(4R,5S,6S,7S,9R,11E,13E,15R,16R)-15-[[(2R,3R,4R,5R,6R)-5-acetoxy-3,4-dimethoxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]-6-[(2S,3S,4R,5R,6S)-3,5-diacetoxy-4-(dimethylamino)-6-methyl-tetrahydropyran-2-yl]oxy-16-ethyl-2,10-diketo-7-[(E)-4-ketopent-2-enyl]-5,9,13-trimethyl-1-oxacyclohexadeca-11,13-dien-4-yl] ester Formula: C56H80N2O20 MolecularWeight: 1101.2358

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)OC(=O)CC2=CC=C(C=C2)[N+](=O)[O-])C)OC3C(C(C(C(O3)C)OC(=O)C)N(C)C)OC(=O)C)CC=CC(=O)C)C)C)COC4C(C(C(C(O4)C)OC(=O)C)OC)OC

Isomeric SMILES

CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)OC(=O)CC2=CC=C(C=C2)[N+](=O)[O-])C)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)C)OC(=O)C)N(C)C)OC(=O)C)C/C=C/C(=O)C)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)OC(=O)C)OC)OC

InChI

InChI=1S/C56H80N2O20/c1-15-44-41(29-70-55-54(69-14)53(68-13)51(35(7)71-55)74-37(9)61)25-30(2)19-24-43(63)31(3)26-40(18-16-17-32(4)59)49(78-56-52(75-38(10)62)48(57(11)12)50(34(6)72-56)73-36(8)60)33(5)45(28-47(65)76-44)77-46(64)27-39-20-22-42(23-21-39)58(66)67/h16-17,19-25,31,33-35,40-41,44-45,48-56H,15,18,26-29H2,1-14H3/b17-16+,24-19+,30-25+/t31-,33+,34+,35-,40+,41-,44-,45-,48-,49-,50+,51-,52+,53-,54-,55-,56-/m1/s1