[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-3,5,7,9,11,13-hexamethyl-12,13-bis(oxidanyl)-2,4,10-tris(oxidanylidene)-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-6-yl]oxy]-6-methyl-oxan-3-yl] benzoate

Systemtic Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-3,5,7,9,11,13-hexamethyl-12,13-bis(oxidanyl)-2,4,10-tris(oxidanylidene)-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-1-oxacyclotetradec-6-yl]oxy]-6-methyl-oxan-3-yl] benzoate Openeye Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-7-[(E)-3-(3-quinolyl)allyloxy]-oxacyclotetradec-6-yl]oxy]-6-methyl-tetrahydropyran-3-yl] benzoate CAS Name: benzoic acid [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-7-[(E)-3-(3-quinolinyl)prop-2-enoxy]-oxacyclotetradec-6-yl]oxy]-6-methyl-3-oxanyl] ester IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-7-[(E)-3-quinolin-3-ylprop-2-enoxy]-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] benzoate Traditional Name: benzoic acid [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-2,4,10-triketo-3,5,7,9,11,13-hexamethyl-7-[(E)-3-(3-quinolyl)allyloxy]-oxacyclotetradec-6-yl]oxy]-6-methyl-tetrahydropyran-3-yl] ester Formula: C48H64N2O11 MolecularWeight: 845.02856

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC2C(C(CC(O2)C)N(C)C)OC(=O)C3=CC=CC=C3)(C)OCC=CC4=CC5=CC=CC=C5N=C4)C)C)O)(C)O

Isomeric SMILES

CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)OC(=O)C3=CC=CC=C3)(C)OC/C=C/C4=CC5=CC=CC=C5N=C4)C)C)O)(C)O

InChI

InChI=1S/C48H64N2O11/c1-11-38-48(8,56)42(53)30(4)39(51)28(2)26-47(7,57-23-17-18-33-25-35-21-15-16-22-36(35)49-27-33)43(31(5)40(52)32(6)44(54)59-38)61-46-41(37(50(9)10)24-29(3)58-46)60-45(55)34-19-13-12-14-20-34/h12-22,25,27-32,37-38,41-43,46,53,56H,11,23-24,26H2,1-10H3/b18-17+/t28-,29-,30+,31+,32-,37+,38-,41-,42-,43-,46+,47-,48-/m1/s1