[(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-10-ethoxy-2-ethyl-3,5,8,10,12,14-hexamethyl-3,4-bis(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-10-ethoxy-2-ethyl-3,5,8,10,12,14-hexamethyl-3,4-bis(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-10-ethoxy-2-ethyl-3,4-dihydroxy-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]-10-ethoxy-2-ethyl-3,4-dihydroxy-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-10-ethoxy-2-ethyl-3,4-dihydroxy-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-10-ethoxy-2-ethyl-3,4-dihydroxy-6,15-diketo-3,5,8,10,12,14-hexamethyl-1-oxa-7-azacyclopentadec-13-yl] ester Formula: C39H63N3O13 MolecularWeight: 781.92982

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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)OCC)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)OCC)C)C)O)(C)O

InChI

InChI=1S/C39H63N3O13/c1-12-29-39(9,48)33(45)25(7)35(46)40-21(3)20-38(8,51-13-2)34(55-37-31(44)28(41(10)11)18-22(4)52-37)23(5)32(24(6)36(47)53-29)54-30(43)19-26-14-16-27(17-15-26)42(49)50/h14-17,21-25,28-29,31-34,37,44-45,48H,12-13,18-20H2,1-11H3,(H,40,46)/t21-,22-,23+,24-,25-,28+,29-,31-,32+,33-,34-,37+,38-,39-/m1/s1