(1R,2R,4R,6R,7R,8S,9S,10R,13R,14S,17S)-17-[2-(6-aminopurin-9-yl)ethylsulfanyl]-13-ethyl-6-methoxy-2,4,6,8,9,10,14-heptamethyl-7-[[(2S,3R,6R)-6-methyl-3-oxidanyl-3,6-dihydro-2H-pyran-2-yl]oxy]-12,15-dioxabicyclo[12.3.0]heptadecane-3,11,16-trione

Systemtic Name: (1R,2R,4R,6R,7R,8S,9S,10R,13R,14S,17S)-17-[2-(6-aminopurin-9-yl)ethylsulfanyl]-13-ethyl-6-methoxy-2,4,6,8,9,10,14-heptamethyl-7-[[(2S,3R,6R)-6-methyl-3-oxidanyl-3,6-dihydro-2H-pyran-2-yl]oxy]-12,15-dioxabicyclo[12.3.0]heptadecane-3,11,16-trione Openeye Name: (1R,2R,4R,6R,7R,8S,9S,10R,13R,14S,17S)-17-[2-(6-aminopurin-9-yl)ethylsulfanyl]-13-ethyl-7-[[(2S,3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-6-methoxy-2,4,6,8,9,10,14-heptamethyl-12,15-dioxabicyclo[12.3.0]heptadecane-3,11,16-trione CAS Name: (1R,2R,4R,6R,7R,8S,9S,10R,13R,14S,17S)-17-[2-(6-aminopurin-9-yl)ethylthio]-13-ethyl-7-[[(2S,3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-6-methoxy-2,4,6,8,9,10,14-heptamethyl-12,15-dioxabicyclo[12.3.0]heptadecane-3,11,16-trione IUPAC Name: (1R,2R,4R,6R,7R,8S,9S,10R,13R,14S,17S)-17-[2-(6-aminopurin-9-yl)ethylsulfanyl]-13-ethyl-7-[[(2S,3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-6-methoxy-2,4,6,8,9,10,14-heptamethyl-12,15-dioxabicyclo[12.3.0]heptadecane-3,11,16-trione Traditional Name: (1R,2R,4R,6R,7R,8S,9S,10R,13R,14S,17S)-17-(2-adenin-9-ylethylthio)-13-ethyl-7-[[(2S,3R,6R)-3-hydroxy-6-methyl-3,6-dihydro-2H-pyran-2-yl]oxy]-6-methoxy-2,4,6,8,9,10,14-heptamethyl-12,15-dioxabicyclo[12.3.0]heptadecane-3,11,16-trione Formula: C38H57N5O9S MolecularWeight: 759.95228

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)C)C)OC3C(C=CC(O3)C)O)(C)OC)C)C)C(C(=O)O2)SCCN4C=NC5=C4N=CN=C5N)C

Isomeric SMILES

CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)C)C)O[C@H]3[C@@H](C=C[C@H](O3)C)O)(C)OC)C)C)[C@@H](C(=O)O2)SCCN4C=NC5=C4N=CN=C5N)C

InChI

InChI=1S/C38H57N5O9S/c1-11-26-38(9)27(30(35(47)52-38)53-15-14-43-18-42-28-32(39)40-17-41-33(28)43)24(7)29(45)19(2)16-37(8,48-10)31(22(5)21(4)23(6)34(46)50-26)51-36-25(44)13-12-20(3)49-36/h12-13,17-27,30-31,36,44H,11,14-16H2,1-10H3,(H2,39,40,41)/t19-,20-,21+,22+,23-,24-,25-,26-,27+,30+,31-,36+,37-,38-/m1/s1