2-[(2R,3S,4S,5Z,7R,9R,10R,11R,12R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-3-oxidanyl-14-oxidanylidene-12-(phenylcarbonyloxy)-1-oxacyclotetradec-5-en-4-yl]ethyl quinoline-3-carboxylate

Systemtic Name: 2-[(2R,3S,4S,5Z,7R,9R,10R,11R,12R,13R)-10-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-9-methoxy-3,5,7,9,11,13-hexamethyl-3-oxidanyl-14-oxidanylidene-12-(phenylcarbonyloxy)-1-oxacyclotetradec-5-en-4-yl]ethyl quinoline-3-carboxylate Openeye Name: 2-[(2R,3S,4S,5Z,7R,9R,10R,11R,12R,13R)-12-benzoyloxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]ethyl quinoline-3-carboxylate CAS Name: 3-quinolinecarboxylic acid 2-[(2R,3S,4S,5Z,7R,9R,10R,11R,12R,13R)-12-benzoyloxy-10-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-2-ethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]ethyl ester IUPAC Name: 2-[(2R,3S,4S,5Z,7R,9R,10R,11R,12R,13R)-12-benzoyloxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3-hydroxy-9-methoxy-3,5,7,9,11,13-hexamethyl-14-oxo-1-oxacyclotetradec-5-en-4-yl]ethyl quinoline-3-carboxylate Traditional Name: quinoline-3-carboxylic acid 2-[(2R,3S,4S,5Z,7R,9R,10R,11R,12R,13R)-12-benzoyloxy-10-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-2-ethyl-3-hydroxy-14-keto-9-methoxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-5-en-4-yl]ethyl ester Formula: C49H68N2O11 MolecularWeight: 861.07102

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1C(C(C(=CC(CC(C(C(C(C(C(=O)O1)C)OC(=O)C2=CC=CC=C2)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)CCOC(=O)C4=CC5=CC=CC=C5N=C4)(C)O

Isomeric SMILES

CC[C@@H]1[C@@]([C@H](/C(=C\[C@@H](C[C@@]([C@@H]([C@@H]([C@H]([C@H](C(=O)O1)C)OC(=O)C2=CC=CC=C2)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)/C)CCOC(=O)C4=CC5=CC=CC=C5N=C4)(C)O

InChI

InChI=1S/C49H68N2O11/c1-12-40-49(8,56)37(22-23-58-45(54)36-26-35-20-16-17-21-38(35)50-28-36)30(3)24-29(2)27-48(7,57-11)43(62-47-41(52)39(51(9)10)25-31(4)59-47)32(5)42(33(6)44(53)60-40)61-46(55)34-18-14-13-15-19-34/h13-21,24,26,28-29,31-33,37,39-43,47,52,56H,12,22-23,25,27H2,1-11H3/b30-24-/t29-,31+,32+,33+,37-,39-,40+,41+,42+,43+,47-,48+,49-/m0/s1