(1S,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone

Systemtic Name: (1S,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone Openeye Name: (1S,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[3-[4-(3-pyridyl)imidazol-1-yl]propyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone CAS Name: (1S,2R,4R,6R,7R,8R,10R,13R,14S)-7-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[3-[4-(3-pyridinyl)-1-imidazolyl]propyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone IUPAC Name: (1S,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[3-(4-pyridin-3-ylimidazol-1-yl)propyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone Traditional Name: (1S,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-[3-[4-(3-pyridyl)imidazol-1-yl]propyl]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-diquinone Formula: C42H63N5O10 MolecularWeight: 797.97712

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCN4C=C(N=C4)C5=CN=CC=C5)C

Isomeric SMILES

CC[C@@H]1[C@@]2([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]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCN4C=C(N=C4)C5=CN=CC=C5)C

InChI

InChI=1S/C42H63N5O10/c1-12-32-42(8)36(47(40(52)57-42)18-14-17-46-22-30(44-23-46)29-15-13-16-43-21-29)26(4)33(48)24(2)20-41(7,53-11)37(27(5)34(49)28(6)38(51)55-32)56-39-35(50)31(45(9)10)19-25(3)54-39/h13,15-16,21-28,31-32,35-37,39,50H,12,14,17-20H2,1-11H3/t24-,25-,26+,27+,28-,31+,32-,35-,36+,37-,39+,41-,42-/m1/s1