About N-[(2R,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3R,5R)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-methyl-2-pentanoyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-methyl-2-pentanoyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
N-[(2R,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3R,5R)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-methyl-2-pentanoyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-methyl-2-pentanoyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 158069306) has the molecular formula C90H152N4O58
and a molecular weight of 2218.18 g/mol. Its IUPAC name is N-[(2R,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3R,5R)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-methyl-2-pentanoyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-methyl-2-pentanoyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
Frequently Asked Questions
What is the IUPAC name of N-[(2R,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3R,5R)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-methyl-2-pentanoyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-methyl-2-pentanoyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3R,5R)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-methyl-2-pentanoyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-methyl-2-pentanoyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 158069306) is N-[(2R,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3R,5R)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-methyl-2-pentanoyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-methyl-2-pentanoyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3R,5R)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-methyl-2-pentanoyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-methyl-2-pentanoyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3R,5R)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-methyl-2-pentanoyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-methyl-2-pentanoyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CCCCC(=O)[C@@]1(OCC2O[C@@H](O[C@@H]3C(CO)O[C@@H](OC4C(O)[C@H](O)[C@@H](CO)O[C@@H]4OC4[C@H](O)C(CO[C@H]5OC(CO)[C@@H](O)C(O)[C@H]5O[C@@H]5O[C@@H](CO)[C@@H](O[C@@H]6OC(CO[C@]7(C(=O)CCCC)C[C@@H](O)[C@@H](C)C([C@H](O)C(O)CO)O7)[C@H](O)C(O)[C@@H]6O)C(O)C5NC(C)=O)O[C@@H](O[C@@H]5C(CO)O[C@@H](O[C@@H]6C(CO)O[C@@H](O)[C@@H](NC(C)=O)C6O)[C@@H](NC(C)=O)C5O)[C@@H]4O)[C@@H](NC(C)=O)C3O)[C@@H](O)C(O)[C@H]2O)C[C@@H](O)[C@@H](C)C([C@H](O)C(O)CO)O1.
What is the InChIKey of N-[(2R,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3R,5R)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-methyl-2-pentanoyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-methyl-2-pentanoyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is XPYLDDJDLNSMBE-UXHQLHKGSA-N. The full InChI is InChI=1S/C90H152N4O58/c1-9-11-13-47(111)89(15-34(107)28(3)71(151-89)53(113)36(109)17-95)133-26-45-57(117)64(124)68(128)84(142-45)145-74-41(22-100)139-82(51(62(74)122)93-32(7)105)149-78-66(126)55(115)38(19-97)136-87(78)132-25-44-59(119)77(70(130)86(141-44)147-76-43(24-102)138-81(50(61(76)121)92-31(6)104)144-73-40(21-99)135-80(131)49(60(73)120)91-30(5)103)148-88-79(67(127)56(116)39(20-98)137-88)150-83-52(94-33(8)106)63(123)75(42(23-101)140-83)146-85-69(129)65(125)58(118)46(143-85)27-134-90(48(112)14-12-10-2)16-35(108)29(4)72(152-90)54(114)37(110)18-96/h28-29,34-46,49-88,95-102,107-110,113-131H,9-27H2,1-8H3,(H,91,103)(H,92,104)(H,93,105)(H,94,106)/t28-,29-,34-,35-,36?,37?,38?,39-,40?,41+,42?,43?,44?,45?,46?,49+,50+,51?,52+,53-,54-,55-,56-,57+,58+,59-,60?,61?,62?,63?,64?,65?,66?,67?,68+,69+,70-,71?,72?,73-,74-,75-,76-,77?,78-,79?,80-,81+,82+,83+,84+,85+,86+,87+,88-,89-,90-/m1/s1.
What are the key properties of N-[(2R,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3R,5R)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-methyl-2-pentanoyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-methyl-2-pentanoyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2R,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3R,5R)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-methyl-2-pentanoyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-methyl-2-pentanoyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 2218.18 g/mol, XLogP of -20.09, 47 rotatable bonds, 35 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,5S)-5-[(2S,3S,5S)-3-acetamido-5-[(2S,3R,5R)-4-[(2R,5S,6R)-3-[(2S,3S,5S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-methyl-2-pentanoyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3R,5S)-3-[(2S,5S,6S)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3S,5R)-3,4,5-trihydroxy-6-[[(2R,4R,5R)-4-hydroxy-5-methyl-2-pentanoyl-6-[(1R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 158069306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).