[(1R,2R,5R,7R,8R,9S,10S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-3,12,17-tris(oxidanylidene)-13,16,18-trioxa-4-azabicyclo[13.3.0]octadecan-10-yl] 2-(4-nitrophenyl)ethanoate

Systemtic Name: [(1R,2R,5R,7R,8R,9S,10S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-3,12,17-tris(oxidanylidene)-13,16,18-trioxa-4-azabicyclo[13.3.0]octadecan-10-yl] 2-(4-nitrophenyl)ethanoate Openeye Name: [(1R,2R,5R,7R,8R,9S,10S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-3,12,17-trioxo-13,16,18-trioxa-4-azabicyclo[13.3.0]octadecan-10-yl] 2-(4-nitrophenyl)acetate CAS Name: 2-(4-nitrophenyl)acetic acid [(1R,2R,5R,7R,8R,9S,10S,11R,14R,15R)-8-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-3,12,17-trioxo-13,16,18-trioxa-4-azabicyclo[13.3.0]octadecan-10-yl] ester IUPAC Name: [(1R,2R,5R,7R,8R,9S,10S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7-methoxy-2,5,7,9,11,15-hexamethyl-3,12,17-trioxo-13,16,18-trioxa-4-azabicyclo[13.3.0]octadecan-10-yl] 2-(4-nitrophenyl)acetate Traditional Name: 2-(4-nitrophenyl)acetic acid [(1R,2R,5R,7R,8R,9S,10S,11R,14R,15R)-8-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-ethyl-3,12,17-triketo-7-methoxy-2,5,7,9,11,15-hexamethyl-13,16,18-trioxa-4-azabicyclo[13.3.0]octadecan-10-yl] ester Formula: C39H59N3O14 MolecularWeight: 793.89746

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C2(C(C(C(=O)NC(CC(C(C(C(C(C(=O)O1)C)OC(=O)CC3=CC=C(C=C3)[N+](=O)[O-])C)OC4C(C(CC(O4)C)N(C)C)O)(C)OC)C)C)OC(=O)O2)C

Isomeric SMILES

CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)N[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CC3=CC=C(C=C3)[N+](=O)[O-])C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)OC)C)C)OC(=O)O2)C

InChI

InChI=1S/C39H59N3O14/c1-12-28-39(8)33(55-37(47)56-39)24(6)34(45)40-20(2)19-38(7,50-11)32(54-36-30(44)27(41(9)10)17-21(3)51-36)22(4)31(23(5)35(46)52-28)53-29(43)18-25-13-15-26(16-14-25)42(48)49/h13-16,20-24,27-28,30-33,36,44H,12,17-19H2,1-11H3,(H,40,45)/t20-,21-,22+,23-,24-,27+,28-,30-,31+,32-,33-,36+,38-,39-/m1/s1