[(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2,10-bis(oxidanylidene)-7-(2-oxidanylideneethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyl-5-oxidanyl-oxan-3-yl]oxy-2,4-dimethyl-4-oxidanyl-oxan-3-yl] 3-methylbutanoate hydrochloride

Systemtic Name: [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2,10-bis(oxidanylidene)-7-(2-oxidanylideneethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-2-methyl-5-oxidanyl-oxan-3-yl]oxy-2,4-dimethyl-4-oxidanyl-oxan-3-yl] 3-methylbutanoate hydrochloride Openeye Name: [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-4-acetoxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2,4-dimethyl-tetrahydropyran-3-yl] 3-methylbutanoate hydrochloride CAS Name: 3-methylbutanoic acid [(2S,3S,4R,6S)-6-[[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyl-3-oxanyl]oxy]-4-hydroxy-2,4-dimethyl-3-oxanyl] ester hydrochloride IUPAC Name: [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-4-acetyloxy-5-methoxy-9,16-dimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] 3-methylbutanoate hydrochloride Traditional Name: 3-methylbutyric acid [(2S,3S,4R,6S)-6-[(2R,3S,4R,5R,6S)-6-[[(4R,5S,6S,7R,9R,11E,13E,16R)-4-acetoxy-2,10-diketo-7-(2-ketoethyl)-5-methoxy-9,16-dimethyl-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyl-tetrahydropyran-3-yl]oxy-4-hydroxy-2,4-dimethyl-tetrahydropyran-3-yl] ester hydrochloride Formula: C42H68ClNO15 MolecularWeight: 862.44002

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C[C@@H]1C/C=C/C=C/C(=O)[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)OC(=O)CC(C)C)(C)O)N(C)C)O)CC=O)C.Cl

InChI

InChI=1S/C42H67NO15.ClH/c1-23(2)19-32(47)56-40-27(6)53-34(22-42(40,8)50)57-37-26(5)54-41(36(49)35(37)43(9)10)58-38-29(17-18-44)20-24(3)30(46)16-14-12-13-15-25(4)52-33(48)21-31(39(38)51-11)55-28(7)45;/h12-14,16,18,23-27,29,31,34-41,49-50H,15,17,19-22H2,1-11H3;1H/b13-12+,16-14+;/t24-,25-,26-,27+,29+,31-,34+,35-,36-,37-,38+,39+,40+,41+,42-;/m1./s1