[(2R,4R,5R,6S,7S,8R,11R,12R,13R,18S)-5-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyl-oxan-2-yl]oxy-15-ethenyl-11-ethyl-2,4,6,8,12,18-hexamethyl-4,12-bis(oxidanyl)-9-oxidanylidene-10,14-dioxa-1-azabicyclo[11.3.2]octadecan-7-yl] 2-pyridin-2-ylethanoate

Systemtic Name: [(2R,4R,5R,6S,7S,8R,11R,12R,13R,18S)-5-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyl-oxan-2-yl]oxy-15-ethenyl-11-ethyl-2,4,6,8,12,18-hexamethyl-4,12-bis(oxidanyl)-9-oxidanylidene-10,14-dioxa-1-azabicyclo[11.3.2]octadecan-7-yl] 2-pyridin-2-ylethanoate Openeye Name: [(2R,4R,5R,6S,7S,8R,11R,12R,13R,18S)-5-[(2S,3R,4S,6R)-3-acetoxy-4-(dimethylamino)-6-methyl-tetrahydropyran-2-yl]oxy-11-ethyl-4,12-dihydroxy-2,4,6,8,12,18-hexamethyl-9-oxo-15-vinyl-10,14-dioxa-1-azabicyclo[11.3.2]octadecan-7-yl] 2-(2-pyridyl)acetate CAS Name: 2-(2-pyridinyl)acetic acid [(2R,4R,5R,6S,7S,8R,11R,12R,13R,18S)-5-[[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyl-2-oxanyl]oxy]-15-ethenyl-11-ethyl-4,12-dihydroxy-2,4,6,8,12,18-hexamethyl-9-oxo-10,14-dioxa-1-azabicyclo[11.3.2]octadecan-7-yl] ester IUPAC Name: [(2R,4R,5R,6S,7S,8R,11R,12R,13R,18S)-5-[(2S,3R,4S,6R)-3-acetyloxy-4-(dimethylamino)-6-methyloxan-2-yl]oxy-15-ethenyl-11-ethyl-4,12-dihydroxy-2,4,6,8,12,18-hexamethyl-9-oxo-10,14-dioxa-1-azabicyclo[11.3.2]octadecan-7-yl] 2-pyridin-2-ylacetate Traditional Name: 2-(2-pyridyl)acetic acid [(2R,4R,5R,6S,7S,8R,11R,12R,13R,18S)-5-[(2S,3R,4S,6R)-3-acetoxy-4-(dimethylamino)-6-methyl-tetrahydropyran-2-yl]oxy-11-ethyl-4,12-dihydroxy-9-keto-2,4,6,8,12,18-hexamethyl-15-vinyl-10,14-dioxa-1-azabicyclo[11.3.2]octadecan-7-yl] ester Formula: C42H67N3O11 MolecularWeight: 789.99488

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1C(C2C(CN(CC(O2)C=C)C(CC(C(C(C(C(C(=O)O1)C)OC(=O)CC3=CC=CC=N3)C)OC4C(C(CC(O4)C)N(C)C)OC(=O)C)(C)O)C)C)(C)O

Isomeric SMILES

CC[C@@H]1[C@@]([C@H]2[C@H](CN(CC(O2)C=C)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)CC3=CC=CC=N3)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)OC(=O)C)(C)O)C)C)(C)O

InChI

InChI=1S/C42H67N3O11/c1-13-31-23-45-22-24(3)37(53-31)42(10,50)33(14-2)54-39(48)28(7)35(55-34(47)20-30-17-15-16-18-43-30)27(6)38(41(9,49)21-25(45)4)56-40-36(52-29(8)46)32(44(11)12)19-26(5)51-40/h13,15-18,24-28,31-33,35-38,40,49-50H,1,14,19-23H2,2-12H3/t24-,25+,26+,27-,28+,31?,32-,33+,35-,36+,37+,38+,40-,41+,42+/m0/s1