[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-3,5,8,10,12,14-hexamethyl-3,4,10-tris(oxidanyl)-6,15-bis(oxidanylidene)-1-oxa-7-azacyclopentadec-13-yl] 2-(4-nitrophenyl)ethanoate

Systemtic Name: [(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-3,5,8,10,12,14-hexamethyl-3,4,10-tris(oxidanyl)-6,15-bis(oxidanylidene)-1-oxa-7-azacyclopentadec-13-yl] 2-(4-nitrophenyl)ethanoate Openeye Name: [(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl] 2-(4-nitrophenyl)acetate CAS Name: 2-(4-nitrophenyl)acetic acid [(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl] ester IUPAC Name: [(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-3,5,8,10,12,14-hexamethyl-6,15-dioxo-1-oxa-7-azacyclopentadec-13-yl] 2-(4-nitrophenyl)acetate Traditional Name: 2-(4-nitrophenyl)acetic acid [(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-3,4,10-trihydroxy-6,15-diketo-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadec-13-yl] ester Formula: C37H59N3O13 MolecularWeight: 753.87666

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC[C@@H]1[C@@]([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)CC2=CC=C(C=C2)[N+](=O)[O-])C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O

InChI

InChI=1S/C37H59N3O13/c1-11-27-37(8,47)31(43)23(6)33(44)38-19(2)18-36(7,46)32(53-35-29(42)26(39(9)10)16-20(3)50-35)21(4)30(22(5)34(45)51-27)52-28(41)17-24-12-14-25(15-13-24)40(48)49/h12-15,19-23,26-27,29-32,35,42-43,46-47H,11,16-18H2,1-10H3,(H,38,44)/t19-,20-,21+,22-,23-,26+,27-,29-,30+,31-,32-,35+,36-,37-/m1/s1