[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,14R)-4-acetyloxy-10-(dimethylamino)-5-methoxy-9,14-dimethyl-2-oxidanylidene-7-(2-oxidanylideneethyl)-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-2-methyl-5-oxidanyl-oxan-3-yl]oxy-2,4-dimethyl-3-oxidanyl-oxan-4-yl] 3-methylbutanoate

Systemtic Name: [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,14R)-4-acetyloxy-10-(dimethylamino)-5-methoxy-9,14-dimethyl-2-oxidanylidene-7-(2-oxidanylideneethyl)-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-2-methyl-5-oxidanyl-oxan-3-yl]oxy-2,4-dimethyl-3-oxidanyl-oxan-4-yl] 3-methylbutanoate Openeye Name: [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,14R)-4-acetoxy-10-(dimethylamino)-5-methoxy-9,14-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-3-hydroxy-2,4-dimethyl-tetrahydropyran-4-yl] 3-methylbutanoate CAS Name: 3-methylbutanoic acid [(2S,3S,4R,6S)-6-[[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,14R)-4-acetyloxy-10-(dimethylamino)-5-methoxy-9,14-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyl-3-oxanyl]oxy]-3-hydroxy-2,4-dimethyl-4-oxanyl] ester IUPAC Name: [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,14R)-4-acetyloxy-10-(dimethylamino)-5-methoxy-9,14-dimethyl-2-oxo-7-(2-oxoethyl)-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-2,4-dimethyloxan-4-yl] 3-methylbutanoate Traditional Name: 3-methylbutyric acid [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,10R,11E,14R)-4-acetoxy-10-(dimethylamino)-2-keto-7-(2-ketoethyl)-5-methoxy-9,14-dimethyl-1-oxacyclotetradec-11-en-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-3-hydroxy-2,4-dimethyl-tetrahydropyran-4-yl] ester Formula: C42H72N2O14 MolecularWeight: 829.02608

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC=CC(C(CC(C(C(C(CC(=O)O1)OC(=O)C)OC)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)O)(C)OC(=O)CC(C)C)N(C)C)O)CC=O)C)N(C)C

Isomeric SMILES

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

InChI

InChI=1S/C42H72N2O14/c1-23(2)19-33(48)58-42(8)22-34(53-27(6)40(42)50)56-37-26(5)54-41(36(49)35(37)44(11)12)57-38-29(17-18-45)20-24(3)30(43(9)10)16-14-15-25(4)52-32(47)21-31(39(38)51-13)55-28(7)46/h14,16,18,23-27,29-31,34-41,49-50H,15,17,19-22H2,1-13H3/b16-14+/t24-,25-,26-,27+,29+,30+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-/m1/s1