About (2R,4R,5S,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-2-amino-1-hydroxyethyl]-5-[(2R,3S,4S,5S,6S)-6-[(1R)-2-[[(1S)-1-carboxy-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[(2S,3R,4R,5R,6S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3S)-3-hydroxytridecanoyl]amino]-4-[(3S)-3-hydroxytridecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-5-[[(3S)-3-tridecanoyloxytridecanoyl]amino]-4-[(3S)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]methoxy]oxane-2-carboxylic acid
(2R,4R,5S,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-2-amino-1-hydroxyethyl]-5-[(2R,3S,4S,5S,6S)-6-[(1R)-2-[[(1S)-1-carboxy-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[(2S,3R,4R,5R,6S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3S)-3-hydroxytridecanoyl]amino]-4-[(3S)-3-hydroxytridecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-5-[[(3S)-3-tridecanoyloxytridecanoyl]amino]-4-[(3S)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]methoxy]oxane-2-carboxylic acid (PubChem CID 11343979) has the molecular formula C130H241N4O66P5
and a molecular weight of 3071.19 g/mol. Its IUPAC name is (2R,4R,5S,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-2-amino-1-hydroxyethyl]-5-[(2R,3S,4S,5S,6S)-6-[(1R)-2-[[(1S)-1-carboxy-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[(2S,3R,4R,5R,6S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3S)-3-hydroxytridecanoyl]amino]-4-[(3S)-3-hydroxytridecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-5-[[(3S)-3-tridecanoyloxytridecanoyl]amino]-4-[(3S)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]methoxy]oxane-2-carboxylic acid.
Frequently Asked Questions
What is the IUPAC name of (2R,4R,5S,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-2-amino-1-hydroxyethyl]-5-[(2R,3S,4S,5S,6S)-6-[(1R)-2-[[(1S)-1-carboxy-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[(2S,3R,4R,5R,6S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3S)-3-hydroxytridecanoyl]amino]-4-[(3S)-3-hydroxytridecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-5-[[(3S)-3-tridecanoyloxytridecanoyl]amino]-4-[(3S)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]methoxy]oxane-2-carboxylic acid?
The IUPAC name of (2R,4R,5S,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-2-amino-1-hydroxyethyl]-5-[(2R,3S,4S,5S,6S)-6-[(1R)-2-[[(1S)-1-carboxy-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[(2S,3R,4R,5R,6S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3S)-3-hydroxytridecanoyl]amino]-4-[(3S)-3-hydroxytridecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-5-[[(3S)-3-tridecanoyloxytridecanoyl]amino]-4-[(3S)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]methoxy]oxane-2-carboxylic acid (CID 11343979) is (2R,4R,5S,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-2-amino-1-hydroxyethyl]-5-[(2R,3S,4S,5S,6S)-6-[(1R)-2-[[(1S)-1-carboxy-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[(2S,3R,4R,5R,6S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3S)-3-hydroxytridecanoyl]amino]-4-[(3S)-3-hydroxytridecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-5-[[(3S)-3-tridecanoyloxytridecanoyl]amino]-4-[(3S)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]methoxy]oxane-2-carboxylic acid.
What is the SMILES notation for (2R,4R,5S,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-2-amino-1-hydroxyethyl]-5-[(2R,3S,4S,5S,6S)-6-[(1R)-2-[[(1S)-1-carboxy-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[(2S,3R,4R,5R,6S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3S)-3-hydroxytridecanoyl]amino]-4-[(3S)-3-hydroxytridecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-5-[[(3S)-3-tridecanoyloxytridecanoyl]amino]-4-[(3S)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]methoxy]oxane-2-carboxylic acid?
The canonical SMILES for (2R,4R,5S,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-2-amino-1-hydroxyethyl]-5-[(2R,3S,4S,5S,6S)-6-[(1R)-2-[[(1S)-1-carboxy-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[(2S,3R,4R,5R,6S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3S)-3-hydroxytridecanoyl]amino]-4-[(3S)-3-hydroxytridecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-5-[[(3S)-3-tridecanoyloxytridecanoyl]amino]-4-[(3S)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]methoxy]oxane-2-carboxylic acid is CCCCCCCCCCCCC(=O)O[C@@H](CCCCCCCCCC)CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](OP(=O)(O)O)[C@H](NC(=O)C[C@@H](O)CCCCCCCCCC)[C@@H](OC(=O)C[C@@H](O)CCCCCCCCCC)[C@@H]2O)O[C@H](CO[C@]2(C(=O)O)C[C@@H](OP(=O)(O)OP(=O)(O)OCCN)[C@@H](O[C@H]3O[C@H]([C@@H](COP(=O)(O)O[C@@H](CO)C(=O)O)O[C@H]4O[C@H]([C@H](O)CO)[C@@H](O)[C@H](O)[C@@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@@H]([C@@H](O)CO)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]([C@@H](O)CN)O2)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@H](CCCCCCCCCC)OC(=O)CCCCCCCCCCCC.
What is the InChIKey of (2R,4R,5S,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-2-amino-1-hydroxyethyl]-5-[(2R,3S,4S,5S,6S)-6-[(1R)-2-[[(1S)-1-carboxy-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[(2S,3R,4R,5R,6S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3S)-3-hydroxytridecanoyl]amino]-4-[(3S)-3-hydroxytridecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-5-[[(3S)-3-tridecanoyloxytridecanoyl]amino]-4-[(3S)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]methoxy]oxane-2-carboxylic acid?
The InChIKey is NBPUUUQALKTPBJ-UOWYIPBGSA-N. The full InChI is InChI=1S/C130H241N4O66P5/c1-7-13-19-25-31-37-39-45-51-57-63-95(146)181-82(61-55-49-43-35-29-23-17-11-5)69-94(145)134-100-119(188-98(149)70-83(62-56-50-44-36-30-24-18-12-6)182-96(147)64-58-52-46-40-38-32-26-20-14-8-2)117(198-201(165,166)167)91(185-123(100)177-77-90-102(151)118(187-97(148)68-81(140)60-54-48-42-34-28-22-16-10-4)99(124(184-90)199-202(168,169)170)133-93(144)67-80(139)59-53-47-41-33-27-21-15-9-3)78-178-130(129(163)164)71-87(196-205(175,176)200-204(173,174)179-66-65-131)116(114(195-130)84(141)72-132)192-128-121(194-126-111(160)104(153)105(154)112(189-126)85(142)73-135)109(158)107(156)115(191-128)92(79-180-203(171,172)197-89(76-138)122(161)162)186-127-120(108(157)106(155)113(190-127)86(143)74-136)193-125-110(159)103(152)101(150)88(75-137)183-125/h80-92,99-121,123-128,135-143,150-160H,7-79,131-132H2,1-6H3,(H,133,144)(H,134,145)(H,161,162)(H,163,164)(H,171,172)(H,173,174)(H,175,176)(H2,165,166,167)(H2,168,169,170)/t80-,81-,82-,83-,84-,85-,86+,87+,88+,89-,90+,91+,92+,99+,100+,101+,102+,103-,104+,105+,106-,107-,108-,109-,110+,111+,112-,113+,114+,115+,116+,117+,118+,119+,120-,121-,123+,124+,125+,126-,127-,128+,130+/m0/s1.
What are the key properties of (2R,4R,5S,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-2-amino-1-hydroxyethyl]-5-[(2R,3S,4S,5S,6S)-6-[(1R)-2-[[(1S)-1-carboxy-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[(2S,3R,4R,5R,6S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3S)-3-hydroxytridecanoyl]amino]-4-[(3S)-3-hydroxytridecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-5-[[(3S)-3-tridecanoyloxytridecanoyl]amino]-4-[(3S)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]methoxy]oxane-2-carboxylic acid?
(2R,4R,5S,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-2-amino-1-hydroxyethyl]-5-[(2R,3S,4S,5S,6S)-6-[(1R)-2-[[(1S)-1-carboxy-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[(2S,3R,4R,5R,6S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3S)-3-hydroxytridecanoyl]amino]-4-[(3S)-3-hydroxytridecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-5-[[(3S)-3-tridecanoyloxytridecanoyl]amino]-4-[(3S)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]methoxy]oxane-2-carboxylic acid has a molecular weight of 3071.19 g/mol, XLogP of 5.86, 113 rotatable bonds, 33 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,5S,6R)-4-[[2-aminoethoxy(hydroxy)phosphoryl]oxy-hydroxyphosphoryl]oxy-6-[(1S)-2-amino-1-hydroxyethyl]-5-[(2R,3S,4S,5S,6S)-6-[(1R)-2-[[(1S)-1-carboxy-2-hydroxyethoxy]-hydroxyphosphoryl]oxy-1-[(2S,3S,4S,5S,6R)-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethyl]-3-[(2S,3R,4R,5R,6S)-6-[(1S)-1,2-dihydroxyethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-2-[[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-3-hydroxy-5-[[(3S)-3-hydroxytridecanoyl]amino]-4-[(3S)-3-hydroxytridecanoyl]oxy-6-phosphonooxyoxan-2-yl]methoxy]-3-phosphonooxy-5-[[(3S)-3-tridecanoyloxytridecanoyl]amino]-4-[(3S)-3-tridecanoyloxytridecanoyl]oxyoxan-2-yl]methoxy]oxane-2-carboxylic acid is sourced from PubChem (CID 11343979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).