About (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-[(2S,3S,4S,5S,6S)-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-2-[(2R,3S,4R,5R,6R)-2-[(2R,3S,4R,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-[(2S,3S,4S,5S,6S)-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-2-[(2R,3S,4R,5R,6R)-2-[(2R,3S,4R,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 91853192) has the molecular formula C70H123N3O67P4
and a molecular weight of 2202.60 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-[(2S,3S,4S,5S,6S)-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-2-[(2R,3S,4R,5R,6R)-2-[(2R,3S,4R,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
Frequently Asked Questions
What is the IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-[(2S,3S,4S,5S,6S)-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-2-[(2R,3S,4R,5R,6R)-2-[(2R,3S,4R,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-[(2S,3S,4S,5S,6S)-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-2-[(2R,3S,4R,5R,6R)-2-[(2R,3S,4R,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 91853192) is (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-[(2S,3S,4S,5S,6S)-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-2-[(2R,3S,4R,5R,6R)-2-[(2R,3S,4R,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-[(2S,3S,4S,5S,6S)-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-2-[(2R,3S,4R,5R,6R)-2-[(2R,3S,4R,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-[(2S,3S,4S,5S,6S)-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-2-[(2R,3S,4R,5R,6R)-2-[(2R,3S,4R,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](O)[C@@H]([C@@H](O)CO)O[C@H](O[C@@H]5[C@@H](O[C@@H]6[C@H](O)[C@@H](O[C@H]7[C@@H]([C@H](O)CO)O[C@@](O)(C(=O)O)C[C@H]7OP(=O)(O)OP(=O)(O)OCCN)O[C@H]([C@@H](O)CO)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@H]([C@H](CO)OP(=O)(O)OCCN)[C@@H](O)[C@@H]5O[C@H]5O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4OC(C)=O)O[C@@H]3CO)[C@@H]2O)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-[(2S,3S,4S,5S,6S)-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-2-[(2R,3S,4R,5R,6R)-2-[(2R,3S,4R,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is GBDCAANOODFRFI-NNFHFCBYSA-N. The full InChI is InChI=1S/C70H123N3O67P4/c1-18(82)73-31-20(84)7-70(68(105)106,136-52(31)32(89)21(85)9-74)137-53-35(92)27(14-79)122-63(44(53)101)127-49-28(15-80)123-62(41(98)38(49)95)130-54-42(99)46(22(86)10-75)125-65(58(54)120-19(2)83)134-59-55(131-61-40(97)37(94)34(91)30(124-61)17-119-141(108,109)110)43(100)50(29(16-81)139-142(111,112)117-5-3-71)128-66(59)132-56-45(102)64(126-47(23(87)11-76)57(56)133-60-39(96)36(93)33(90)26(13-78)121-60)129-51-25(138-144(115,116)140-143(113,114)118-6-4-72)8-69(107,67(103)104)135-48(51)24(88)12-77/h20-66,74-81,84-102,107H,3-17,71-72H2,1-2H3,(H,73,82)(H,103,104)(H,105,106)(H,111,112)(H,113,114)(H,115,116)(H2,108,109,110)/t20-,21+,22-,23-,24+,25+,26+,27+,28+,29-,30+,31+,32+,33+,34+,35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,46+,47+,48+,49+,50+,51+,52+,53-,54-,55-,56+,57+,58-,59-,60-,61+,62-,63-,64+,65+,66+,69+,70-/m0/s1.
What are the key properties of (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-[(2S,3S,4S,5S,6S)-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-2-[(2R,3S,4R,5R,6R)-2-[(2R,3S,4R,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-[(2S,3S,4S,5S,6S)-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-2-[(2R,3S,4R,5R,6R)-2-[(2R,3S,4R,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 2202.60 g/mol, XLogP of -22.35, 49 rotatable bonds, 38 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-5-acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3S,4S,5R,6R)-3-acetyloxy-2-[(2S,3S,4S,5S,6S)-6-[(1S)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxyethyl]-2-[(2R,3S,4R,5R,6R)-2-[(2R,3S,4R,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-carboxy-2-[(1R)-1,2-dihydroxyethyl]-6-hydroxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-5-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-[(1S)-1,2-dihydroxyethyl]-5-hydroxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 91853192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).