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

Systemtic Name: (1S,2S,4R,6S,7R,8R,10R,13S,14S)-7-[(3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-14-ethenyl-17-[4-[4-(6-ethoxypyridin-3-yl)imidazol-1-yl]butyl]-13-ethyl-6-methoxy-2,4,6,8,10-pentamethyl-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone Openeye Name: (1S,2S,4R,6S,7R,8R,10R,13S,14S)-7-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-17-[4-[4-(6-ethoxy-3-pyridyl)imidazol-1-yl]butyl]-13-ethyl-6-methoxy-2,4,6,8,10-pentamethyl-14-vinyl-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone CAS Name: (1S,2S,4R,6S,7R,8R,10R,13S,14S)-7-[[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-14-ethenyl-17-[4-[4-(6-ethoxy-3-pyridinyl)-1-imidazolyl]butyl]-13-ethyl-6-methoxy-2,4,6,8,10-pentamethyl-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone IUPAC Name: (1S,2S,4R,6S,7R,8R,10R,13S,14S)-7-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethenyl-17-[4-[4-(6-ethoxypyridin-3-yl)imidazol-1-yl]butyl]-13-ethyl-6-methoxy-2,4,6,8,10-pentamethyl-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone Traditional Name: (1S,2S,4R,6S,7R,8R,10R,13S,14S)-7-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-17-[4-[4-(6-ethoxy-3-pyridyl)imidazol-1-yl]butyl]-13-ethyl-6-methoxy-2,4,6,8,10-pentamethyl-14-vinyl-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-diquinone Formula: C46H69N5O11 MolecularWeight: 868.06696

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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)CCCCN4C=C(N=C4)C5=CN=C(C=C5)OCC)C=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)OC3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=C(C=C5)OCC)C=C

InChI

InChI=1S/C46H69N5O11/c1-13-35-46(14-2)40(51(44(56)62-46)21-17-16-20-50-25-33(48-26-50)32-18-19-36(47-24-32)58-15-3)29(6)37(52)27(4)23-45(9,57-12)41(30(7)38(53)31(8)42(55)60-35)61-43-39(54)34(49(10)11)22-28(5)59-43/h14,18-19,24-31,34-35,39-41,43,54H,2,13,15-17,20-23H2,1,3-12H3/t27-,28-,29-,30+,31-,34+,35+,39-,40+,41-,43?,45+,46-/m1/s1