(1R,2S,4R,6S,7R,8R,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-ethyl-2,4,6,8,10,14-hexamethyl-6-[3-[3-(1,3-thiazol-5-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone

Systemtic Name: (1R,2S,4R,6S,7R,8R,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-ethyl-2,4,6,8,10,14-hexamethyl-6-[3-[3-(1,3-thiazol-5-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone Openeye Name: (1R,2S,4R,6S,7R,8R,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-2,4,6,8,10,14-hexamethyl-6-[3-(3-thiazol-5-ylisoxazol-5-yl)prop-2-ynoxy]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone CAS Name: (1R,2S,4R,6S,7R,8R,10R,13S,14S)-7-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-13-ethyl-2,4,6,8,10,14-hexamethyl-6-[3-[3-(5-thiazolyl)-5-isoxazolyl]prop-2-ynoxy]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone IUPAC Name: (1R,2S,4R,6S,7R,8R,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-2,4,6,8,10,14-hexamethyl-6-[3-[3-(1,3-thiazol-5-yl)-1,2-oxazol-5-yl]prop-2-ynoxy]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone Traditional Name: (1R,2S,4R,6S,7R,8R,10R,13S,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-2,4,6,8,10,14-hexamethyl-6-[3-(3-thiazol-5-ylisoxazol-5-yl)prop-2-ynoxy]-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-diquinone Formula: C39H54N4O11S MolecularWeight: 786.93126

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OCC#CC4=CC(=NO4)C5=CN=CS5)C)C)NC(=O)O2)C

Isomeric SMILES

CC[C@H]1[C@@]2([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]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OCC#CC4=CC(=NO4)C5=CN=CS5)C)C)NC(=O)O2)C

InChI

InChI=1S/C39H54N4O11S/c1-11-29-39(8)33(41-37(48)53-39)22(4)30(44)20(2)17-38(7,49-14-12-13-25-16-26(42-54-25)28-18-40-19-55-28)34(23(5)31(45)24(6)35(47)51-29)52-36-32(46)27(43(9)10)15-21(3)50-36/h16,18-24,27,29,32-34,36,46H,11,14-15,17H2,1-10H3,(H,41,48)/t20-,21-,22-,23+,24-,27+,29+,32-,33-,34-,36+,38+,39-/m1/s1