[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2S,4R,6S,7R,8S,9S,10R,13S,14R)-13-ethyl-9-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-(phenylcarbonyloxy)oxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-3,11,16-tris(oxidanylidene)-6-[3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynoxy]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-7-yl]oxy]-6-methyl-oxan-3-yl] benzoate

Systemtic Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(1R,2S,4R,6S,7R,8S,9S,10R,13S,14R)-13-ethyl-9-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-(phenylcarbonyloxy)oxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-3,11,16-tris(oxidanylidene)-6-[3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynoxy]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-7-yl]oxy]-6-methyl-oxan-3-yl] benzoate Openeye Name: [(2S,3R,4S,6R)-2-[[(1R,2S,4R,6S,7R,8S,9S,10R,13S,14R)-9-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-13-ethyl-2,4,6,8,10,14-hexamethyl-3,11,16-trioxo-6-[3-[5-(2-pyridyl)-2-thienyl]prop-2-ynoxy]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-7-yl]oxy]-4-(dimethylamino)-6-methyl-tetrahydropyran-3-yl] benzoate CAS Name: benzoic acid [(2S,3R,4S,6R)-2-[[(1R,2S,4R,6S,7R,8S,9S,10R,13S,14R)-9-[[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-13-ethyl-2,4,6,8,10,14-hexamethyl-3,11,16-trioxo-6-[3-[5-(2-pyridinyl)-2-thiophenyl]prop-2-ynoxy]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-7-yl]oxy]-4-(dimethylamino)-6-methyl-3-oxanyl] ester IUPAC Name: [(2S,3R,4S,6R)-2-[[(1R,2S,4R,6S,7R,8S,9S,10R,13S,14R)-9-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-13-ethyl-2,4,6,8,10,14-hexamethyl-3,11,16-trioxo-6-[3-(5-pyridin-2-ylthiophen-2-yl)prop-2-ynoxy]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-7-yl]oxy]-4-(dimethylamino)-6-methyloxan-3-yl] benzoate Traditional Name: benzoic acid [(2S,3R,4S,6R)-2-[[(1R,2S,4R,6S,7R,8S,9S,10R,13S,14R)-9-[(2R,4R,5S,6S)-5-benzoyloxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-13-ethyl-3,11,16-triketo-2,4,6,8,10,14-hexamethyl-6-[3-[5-(2-pyridyl)-2-thienyl]prop-2-ynoxy]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecan-7-yl]oxy]-4-(dimethylamino)-6-methyl-tetrahydropyran-3-yl] ester Formula: C64H81N3O15S MolecularWeight: 1164.40404

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC3CC(C(C(O3)C)OC(=O)C4=CC=CC=C4)(C)OC)C)OC5C(C(CC(O5)C)N(C)C)OC(=O)C6=CC=CC=C6)(C)OCC#CC7=CC=C(S7)C8=CC=CC=N8)C)C)NC(=O)O2)C

Isomeric SMILES

CC[C@H]1[C@]2([C@@H]([C@@H](C(=O)[C@@H](C[C@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C4=CC=CC=C4)(C)OC)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)OC(=O)C6=CC=CC=C6)(C)OCC#CC7=CC=C(S7)C8=CC=CC=N8)C)C)NC(=O)O2)C

InChI

InChI=1S/C64H81N3O15S/c1-14-49-64(10)54(66-61(72)82-64)39(4)51(68)37(2)35-63(9,74-33-23-28-45-30-31-48(83-45)46-29-21-22-32-65-46)55(81-60-53(47(67(11)12)34-38(3)75-60)79-58(70)43-24-17-15-18-25-43)40(5)52(41(6)57(69)77-49)78-50-36-62(8,73-13)56(42(7)76-50)80-59(71)44-26-19-16-20-27-44/h15-22,24-27,29-32,37-42,47,49-50,52-56,60H,14,33-36H2,1-13H3,(H,66,72)/t37-,38-,39-,40+,41-,42+,47+,49+,50+,52+,53-,54-,55-,56+,60+,62-,63+,64+/m1/s1