(1S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenyl-hexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-3-[2-(methylamino)-1,3-thiazol-4-yl]-4,7-bis(oxidanyl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid

Systemtic Name: (1S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenyl-hexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-3-[2-(methylamino)-1,3-thiazol-4-yl]-4,7-bis(oxidanyl)-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid Openeye Name: (1S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-[2-(methylamino)thiazol-4-yl]-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid CAS Name: (1S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyl-1-oxooct-2-enoxy]-4,7-dihydroxy-3-[2-(methylamino)-4-thiazolyl]-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid IUPAC Name: (1S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-[2-(methylamino)-1,3-thiazol-4-yl]-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid Traditional Name: (1S,4S,5R,6R,7R)-1-[3-[(1S,2R)-1-acetoxy-2-methyl-3-phenyl-propyl]but-3-enyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-3-[2-(methylamino)thiazol-4-yl]-2,8-dioxabicyclo[3.2.1]octane-4,5-dicarboxylic acid Formula: C38H50N2O12S MolecularWeight: 758.8748

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)CC(C)C=CC(=O)OC1C(C2(OC(C(C1(O2)C(=O)O)(C(=O)O)O)C3=CSC(=N3)NC)CCC(=C)C(C(C)CC4=CC=CC=C4)OC(=O)C)O

Isomeric SMILES

CC[C@H](C)C[C@H](C)/C=C/C(=O)O[C@@H]1[C@H]([C@]2(OC([C@]([C@@]1(O2)C(=O)O)(C(=O)O)O)C3=CSC(=N3)NC)CCC(=C)[C@H]([C@H](C)CC4=CC=CC=C4)OC(=O)C)O

InChI

InChI=1S/C38H50N2O12S/c1-8-21(2)18-22(3)14-15-28(42)50-32-30(43)36(17-16-23(4)29(49-25(6)41)24(5)19-26-12-10-9-11-13-26)51-31(27-20-53-35(39-7)40-27)37(48,33(44)45)38(32,52-36)34(46)47/h9-15,20-22,24,29-32,43,48H,4,8,16-19H2,1-3,5-7H3,(H,39,40)(H,44,45)(H,46,47)/b15-14+/t21-,22+,24+,29+,30+,31?,32+,36-,37+,38-/m0/s1