[(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-3,5,7,9,11,13-hexamethyl-12,13-bis(oxidanyl)-2,4,10-tris(oxidanylidene)-7-prop-2-enoxy-1-oxacyclotetradec-6-yl]oxy]-6-methyl-oxan-3-yl] benzoate

Systemtic Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-3,5,7,9,11,13-hexamethyl-12,13-bis(oxidanyl)-2,4,10-tris(oxidanylidene)-7-prop-2-enoxy-1-oxacyclotetradec-6-yl]oxy]-6-methyl-oxan-3-yl] benzoate Openeye Name: [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-allyloxy-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyl-tetrahydropyran-3-yl] benzoate CAS Name: benzoic acid [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-7-prop-2-enoxy-oxacyclotetradec-6-yl]oxy]-6-methyl-3-oxanyl] ester IUPAC Name: [(2S,3R,4S,6R)-4-(dimethylamino)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-12,13-dihydroxy-3,5,7,9,11,13-hexamethyl-2,4,10-trioxo-7-prop-2-enoxy-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] benzoate Traditional Name: benzoic acid [(2S,3R,4S,6R)-2-[[(3R,5R,6R,7R,9R,11R,12R,13S,14R)-7-allyloxy-14-ethyl-12,13-dihydroxy-2,4,10-triketo-3,5,7,9,11,13-hexamethyl-oxacyclotetradec-6-yl]oxy]-4-(dimethylamino)-6-methyl-tetrahydropyran-3-yl] ester Formula: C39H59NO11 MolecularWeight: 717.88586

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC2C(C(CC(O2)C)N(C)C)OC(=O)C3=CC=CC=C3)(C)OCC=C)C)C)O)(C)O

Isomeric SMILES

CC[C@@H]1[C@@]([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]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)OC(=O)C3=CC=CC=C3)(C)OCC=C)C)C)O)(C)O

InChI

InChI=1S/C39H59NO11/c1-12-19-47-38(8)21-22(3)30(41)24(5)33(43)39(9,46)29(13-2)49-35(44)26(7)31(42)25(6)34(38)51-37-32(28(40(10)11)20-23(4)48-37)50-36(45)27-17-15-14-16-18-27/h12,14-18,22-26,28-29,32-34,37,43,46H,1,13,19-21H2,2-11H3/t22-,23-,24+,25+,26-,28+,29-,32-,33-,34-,37+,38-,39-/m1/s1