(2R,3R,4R,5S,6R)-5-acetamido-4-acetyloxy-2-oxidanyl-3-[5-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxy-oxan-3-yl]oxy-oxan-2-yl]methylsulfanyl]pentylsulfanyl]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid

Systemtic Name: (2R,3R,4R,5S,6R)-5-acetamido-4-acetyloxy-2-oxidanyl-3-[5-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxy-oxan-3-yl]oxy-oxan-2-yl]methylsulfanyl]pentylsulfanyl]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid Openeye Name: (2R,3R,4R,5S,6R)-5-acetamido-4-acetoxy-2-hydroxy-3-[5-[[(2S,3R,4S,5R,6R)-3,4,5-triacetoxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetoxy-2-(acetoxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-tetrahydropyran-2-yl]methylsulfanyl]pentylsulfanyl]-6-[(1S,2R)-1,2,3-triacetoxypropyl]tetrahydropyran-2-carboxylic acid CAS Name: (2R,3R,4R,5S,6R)-5-acetamido-4-acetyloxy-2-hydroxy-3-[5-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxy-3-oxanyl]oxy]-2-oxanyl]methylthio]pentylthio]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]-2-oxanecarboxylic acid IUPAC Name: (2R,3R,4R,5S,6R)-5-acetamido-4-acetyloxy-2-hydroxy-3-[5-[[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-methoxyoxan-3-yl]oxyoxan-2-yl]methylsulfanyl]pentylsulfanyl]-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylic acid Traditional Name: (2R,3R,4R,5S,6R)-5-acetamido-4-acetoxy-2-hydroxy-3-[5-[[(2S,3R,4S,5R,6R)-3,4,5-triacetoxy-6-[(2R,3S,4S,5R,6R)-4,5-diacetoxy-2-(acetoxymethyl)-6-methoxy-tetrahydropyran-3-yl]oxy-tetrahydropyran-2-yl]methylthio]pentylthio]-6-[(1S,2R)-1,2,3-triacetoxypropyl]tetrahydropyran-2-carboxylic acid Formula: C49H71NO29S2 MolecularWeight: 1202.20734

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1C(C(C(OC1C(C(COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)O)O)SCCCCCSCC2C(C(C(C(O2)OC3C(OC(C(C3OC(=O)C)OC(=O)C)OC)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

Isomeric SMILES

CC(=O)N[C@@H]1[C@H]([C@H]([C@](O[C@H]1[C@@H]([C@@H](COC(=O)C)OC(=O)C)OC(=O)C)(C(=O)O)O)SCCCCCSC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3OC(=O)C)OC(=O)C)OC)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C49H71NO29S2/c1-21(51)50-35-39(36(69-25(5)55)32(68-24(4)54)18-66-22(2)52)79-49(64,48(62)63)45(40(35)71-27(7)57)81-17-15-13-14-16-80-20-34-38(70-26(6)56)42(73-29(9)59)44(75-31(11)61)47(77-34)78-37-33(19-67-23(3)53)76-46(65-12)43(74-30(10)60)41(37)72-28(8)58/h32-47,64H,13-20H2,1-12H3,(H,50,51)(H,62,63)/t32-,33-,34-,35+,36-,37+,38+,39-,40-,41+,42+,43-,44-,45-,46-,47+,49+/m1/s1