[(3R,6R,7S,8R,9R,12R,13R,14R,17R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-12-ethyl-3,5,7,9,13,17-hexamethyl-5,13-bis(oxidanyl)-10,16-bis(oxidanylidene)-11,15-dioxa-1-azabicyclo[12.2.1]heptadecan-8-yl] 3-(4-nitrophenyl)propanoate

Systemtic Name: [(3R,6R,7S,8R,9R,12R,13R,14R,17R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-12-ethyl-3,5,7,9,13,17-hexamethyl-5,13-bis(oxidanyl)-10,16-bis(oxidanylidene)-11,15-dioxa-1-azabicyclo[12.2.1]heptadecan-8-yl] 3-(4-nitrophenyl)propanoate Openeye Name: [(3R,6R,7S,8R,9R,12R,13R,14R,17R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12-ethyl-5,13-dihydroxy-3,5,7,9,13,17-hexamethyl-10,16-dioxo-11,15-dioxa-1-azabicyclo[12.2.1]heptadecan-8-yl] 3-(4-nitrophenyl)propanoate CAS Name: 3-(4-nitrophenyl)propanoic acid [(3R,6R,7S,8R,9R,12R,13R,14R,17R)-6-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-12-ethyl-5,13-dihydroxy-3,5,7,9,13,17-hexamethyl-10,16-dioxo-11,15-dioxa-1-azabicyclo[12.2.1]heptadecan-8-yl] ester IUPAC Name: [(3R,6R,7S,8R,9R,12R,13R,14R,17R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-12-ethyl-5,13-dihydroxy-3,5,7,9,13,17-hexamethyl-10,16-dioxo-11,15-dioxa-1-azabicyclo[12.2.1]heptadecan-8-yl] 3-(4-nitrophenyl)propanoate Traditional Name: 3-(4-nitrophenyl)propionic acid [(3R,6R,7S,8R,9R,12R,13R,14R,17R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-12-ethyl-5,13-dihydroxy-10,16-diketo-3,5,7,9,13,17-hexamethyl-11,15-dioxa-1-azabicyclo[12.2.1]heptadecan-8-yl] ester Formula: C39H61N3O13 MolecularWeight: 779.91394

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(C2C(N(CC(CC(C(C(C(C(C(=O)O1)C)OC(=O)CCC3=CC=C(C=C3)[N+](=O)[O-])C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)C(=O)O2)C)(C)O

Isomeric SMILES

CC[C@@H]1[C@@]([C@H]2[C@H](N(C[C@@H](CC([C@@H]([C@H]([C@H]([C@H](C(=O)O1)C)OC(=O)CCC3=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)O)C)C(=O)O2)C)(C)O

InChI

InChI=1S/C39H61N3O13/c1-11-29-39(8,48)34-25(6)41(37(46)55-34)20-21(2)19-38(7,47)33(54-36-31(44)28(40(9)10)18-22(3)51-36)23(4)32(24(5)35(45)52-29)53-30(43)17-14-26-12-15-27(16-13-26)42(49)50/h12-13,15-16,21-25,28-29,31-34,36,44,47-48H,11,14,17-20H2,1-10H3/t21-,22-,23+,24-,25-,28+,29-,31-,32-,33-,34-,36+,38?,39-/m1/s1