[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-14-ethyl-7-methoxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-methylsulfonyloxy-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-13-oxidanyl-2,10-bis(oxidanylidene)-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyl-oxan-3-yl] benzoate

Systemtic Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-14-ethyl-7-methoxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-methylsulfonyloxy-oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-13-oxidanyl-2,10-bis(oxidanylidene)-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyl-oxan-3-yl] benzoate Openeye Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-14-ethyl-13-hydroxy-7-methoxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-methylsulfonyloxy-tetrahydropyran-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyl-tetrahydropyran-3-yl] benzoate CAS Name: benzoic acid [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-14-ethyl-13-hydroxy-7-methoxy-4-[[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-methylsulfonyloxy-2-oxanyl]oxy]-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyl-3-oxanyl] ester IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-14-ethyl-13-hydroxy-7-methoxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-methylsulfonyloxyoxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyloxan-3-yl] benzoate Traditional Name: benzoic acid [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,4S,5S,6R,7R,9R,11E,13S,14R)-14-ethyl-13-hydroxy-2,10-diketo-7-methoxy-4-[(2R,4R,5S,6S)-4-methoxy-4,6-dimethyl-5-methylsulfonyloxy-tetrahydropyran-2-yl]oxy-3,5,7,9,11,13-hexamethyl-1-oxacyclotetradec-11-en-6-yl]oxy]-6-methyl-tetrahydropyran-3-yl] ester Formula: C46H73NO15S MolecularWeight: 912.13452

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(C=C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)OS(=O)(=O)C)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)C4=CC=CC=C4)(C)OC)C)C)(C)O

Isomeric SMILES

CC[C@@H]1[C@@](/C=C(/C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)OS(=O)(=O)C)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)OC(=O)C4=CC=CC=C4)(C)OC)C)\C)(C)O

InChI

InChI=1S/C46H73NO15S/c1-16-34-44(8,51)23-26(2)36(48)27(3)24-45(9,54-13)39(61-43-38(33(47(11)12)22-28(4)56-43)60-42(50)32-20-18-17-19-21-32)29(5)37(30(6)41(49)58-34)59-35-25-46(10,55-14)40(31(7)57-35)62-63(15,52)53/h17-21,23,27-31,33-35,37-40,43,51H,16,22,24-25H2,1-15H3/b26-23+/t27-,28-,29+,30-,31+,33+,34-,35+,37+,38-,39-,40+,43+,44+,45-,46-/m1/s1