(1R,6R,7R,8S,9S,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-ethyl-9-[(2R,4R,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-17-methylidene-6-[3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-ynoxy]-12,15-dioxabicyclo[12.3.0]heptadecane-3,11-dione

Systemtic Name: (1R,6R,7R,8S,9S,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-ethyl-9-[(2R,4R,6S)-4-methoxy-4,6-dimethyl-5-oxidanyl-oxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-17-methylidene-6-[3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-ynoxy]-12,15-dioxabicyclo[12.3.0]heptadecane-3,11-dione Openeye Name: (1R,6R,7R,8S,9S,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-9-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-2,4,6,8,10,14-hexamethyl-17-methylene-6-[3-[5-(3-pyridyl)-1H-pyrrol-2-yl]prop-2-ynoxy]-12,15-dioxabicyclo[12.3.0]heptadecane-3,11-dione CAS Name: (1R,6R,7R,8S,9S,10R,13R,14S)-7-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-13-ethyl-9-[[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-2-oxanyl]oxy]-2,4,6,8,10,14-hexamethyl-17-methylene-6-[3-[5-(3-pyridinyl)-1H-pyrrol-2-yl]prop-2-ynoxy]-12,15-dioxabicyclo[12.3.0]heptadecane-3,11-dione IUPAC Name: (1R,6R,7R,8S,9S,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-9-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,6,8,10,14-hexamethyl-17-methylidene-6-[3-(5-pyridin-3-yl-1H-pyrrol-2-yl)prop-2-ynoxy]-12,15-dioxabicyclo[12.3.0]heptadecane-3,11-dione Traditional Name: (1R,6R,7R,8S,9S,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-9-[(2R,4R,6S)-5-hydroxy-4-methoxy-4,6-dimethyl-tetrahydropyran-2-yl]oxy-2,4,6,8,10,14-hexamethyl-17-methylene-6-[3-[5-(3-pyridyl)-1H-pyrrol-2-yl]prop-2-ynoxy]-12,15-dioxabicyclo[12.3.0]heptadecane-3,11-quinone Formula: C52H77N3O12 MolecularWeight: 936.18068

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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)O)(C)OC)C)OC4C(C(CC(O4)C)N(C)C)O)(C)OCC#CC5=CC=C(N5)C6=CN=CC=C6)C)C)C(=C)CO2)C

Isomeric SMILES

CC[C@@H]1[C@@]2([C@H](C(C(=O)C(C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@](C([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)OCC#CC5=CC=C(N5)C6=CN=CC=C6)C)C)C(=C)CO2)C

InChI

InChI=1S/C52H77N3O12/c1-15-40-52(11)42(30(3)28-62-52)32(5)43(56)29(2)25-51(10,61-23-17-19-37-20-21-38(54-37)36-18-16-22-53-27-36)47(67-49-44(57)39(55(12)13)24-31(4)63-49)33(6)45(34(7)48(59)65-40)66-41-26-50(9,60-14)46(58)35(8)64-41/h16,18,20-22,27,29,31-35,39-42,44-47,49,54,57-58H,3,15,23-26,28H2,1-2,4-14H3/t29?,31-,32?,33+,34-,35+,39+,40-,41+,42+,44-,45+,46?,47-,49+,50-,51-,52-/m1/s1