(3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;(3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5S)-3-hydroxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid

C188H255N14O95+5 — CID 163707253

About (3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;(3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5S)-3-hydroxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid

(3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;(3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5S)-3-hydroxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid (PubChem CID 163707253) has the molecular formula C188H255N14O95+5 and a molecular weight of 4231.11 g/mol. Its IUPAC name is (3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;(3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5S)-3-hydroxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;(3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5S)-3-hydroxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid
• PubChem CID: 163707253
• Molecular Formula: C188H255N14O95+5
• Molecular Weight: 4231.11 g/mol
• Exact Mass: 4228.55
• IUPAC Name: (3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;(3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5S)-3-hydroxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid
• SMILES: CC(=O)O[C@@H]1[C@H](C)[C@@H](COC(=O)[C@@H](O)CC(=O)O)O[C@H]1N1C=CCC(C(=O)O)=C1.CC(=O)O[C@@H]1[C@H](C)[C@@H](COC(=O)[C@@H](O)CC(=O)O)O[C@H]1N1C=CCC(C(N)=O)=C1.CC(=O)O[C@@H]1[C@H](C)[C@@H](COC(=O)[C@@H](O)CC(=O)O)O[C@H]1[n+]1cccc(C(=O)O)c1.CC(=O)O[C@@H]1[C@H](C)[C@@H](COC(=O)[C@@H](O)CC(=O)O)O[C@H]1[n+]1cccc(C(N)=O)c1.CCC(CC)OC(=O)C[C@H](O)C(=O)OC[C@H]1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@H](O)[C@@H]1O.CCC(CC)OC(=O)C[C@H](O)C(=O)OC[C@H]1O[C@@H](N2C=CCC(C(N)=O)=C2)[C@H](O)[C@@H]1O.CCC(CC)OC(=O)C[C@H](O)C(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(=O)O)c2)[C@H](O)[C@@H]1O.CCC(CC)OC(=O)C[C@H](O)C(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O.COC(=O)C[C@H](O)C(=O)OC[C@H]1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@H](O)[C@@H]1C.COC(=O)C[C@H](O)C(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(=O)O)c2)[C@H](OC(C)=O)[C@@H]1C
• InChI: InChI=1S/C20H30N2O9.C20H28N2O9.C20H29NO10.C20H27NO10.C19H23NO10.C18H24N2O9.C18H22N2O9.C18H23NO10.C18H21NO10.C17H23NO9/c2*1-3-12(4-2)30-15(24)8-13(23)20(28)29-10-14-16(25)17(26)19(31-14)22-7-5-6-11(9-22)18(21)27;2*1-3-12(4-2)30-15(23)8-13(22)20(28)29-10-14-16(24)17(25)18(31-14)21-7-5-6-11(9-21)19(26)27;1-10-14(9-28-19(26)13(22)7-15(23)27-3)30-17(16(10)29-11(2)21)20-6-4-5-12(8-20)18(24)25;2*1-9-13(8-27-18(26)12(22)6-14(23)24)29-17(15(9)28-10(2)21)20-5-3-4-11(7-20)16(19)25;2*1-9-13(8-27-18(26)12(21)6-14(22)23)29-16(15(9)28-10(2)20)19-5-3-4-11(7-19)17(24)25;1-9-12(8-26-17(24)11(19)6-13(20)25-2)27-15(14(9)21)18-5-3-4-10(7-18)16(22)23/h5,7,9,12-14,16-17,19,23,25-26H,3-4,6,8,10H2,1-2H3,(H2,21,27);5-7,9,12-14,16-17,19,23,25-26H,3-4,8,10H2,1-2H3,(H-,21,27);5,7,9,12-14,16-18,22,24-25H,3-4,6,8,10H2,1-2H3,(H,26,27);5-7,9,12-14,16-18,22,24-25H,3-4,8,10H2,1-2H3;4-6,8,10,13-14,16-17,22H,7,9H2,1-3H3;3,5,7,9,12-13,15,17,22H,4,6,8H2,1-2H3,(H2,19,25)(H,23,24);3-5,7,9,12-13,15,17,22H,6,8H2,1-2H3,(H2-,19,23,24,25);3,5,7,9,12-13,15-16,21H,4,6,8H2,1-2H3,(H,22,23)(H,24,25);3-5,7,9,12-13,15-16,21H,6,8H2,1-2H3,(H-,22,23,24,25);3,5,7,9,11-12,14-15,19,21H,4,6,8H2,1-2H3,(H,22,23)/p+5/t2*13-,14+,16+,17+,19+;2*13-,14+,16+,17+,18+;10-,13+,14-,16-,17-;2*9-,12+,13-,15-,17-;2*9-,12+,13-,15-,16-;9-,11+,12-,14-,15-/m0000111111/s1
• InChIKey: KGDHXLSSVODQMG-SICBQDGPSA-S
• XLogP: -6.78
• TPSA: 1609.93 Ų
• H-Bond Donors: 33
• H-Bond Acceptors: 90
• Rotatable Bonds: 87
• Heavy Atoms: 297
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4231.11
LogP ≤ 5	-6.78
H-Bond Donors ≤ 5	33
H-Bond Acceptors ≤ 10	90

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;(3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5S)-3-hydroxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid?

The IUPAC name of (3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;(3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5S)-3-hydroxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid (CID 163707253) is (3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;(3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5S)-3-hydroxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid.

What is the SMILES notation for (3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;(3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5S)-3-hydroxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid?

The canonical SMILES for (3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;(3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5S)-3-hydroxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid is CC(=O)O[C@@H]1[C@H](C)[C@@H](COC(=O)[C@@H](O)CC(=O)O)O[C@H]1N1C=CCC(C(=O)O)=C1.CC(=O)O[C@@H]1[C@H](C)[C@@H](COC(=O)[C@@H](O)CC(=O)O)O[C@H]1N1C=CCC(C(N)=O)=C1.CC(=O)O[C@@H]1[C@H](C)[C@@H](COC(=O)[C@@H](O)CC(=O)O)O[C@H]1[n+]1cccc(C(=O)O)c1.CC(=O)O[C@@H]1[C@H](C)[C@@H](COC(=O)[C@@H](O)CC(=O)O)O[C@H]1[n+]1cccc(C(N)=O)c1.CCC(CC)OC(=O)C[C@H](O)C(=O)OC[C@H]1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@H](O)[C@@H]1O.CCC(CC)OC(=O)C[C@H](O)C(=O)OC[C@H]1O[C@@H](N2C=CCC(C(N)=O)=C2)[C@H](O)[C@@H]1O.CCC(CC)OC(=O)C[C@H](O)C(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(=O)O)c2)[C@H](O)[C@@H]1O.CCC(CC)OC(=O)C[C@H](O)C(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(N)=O)c2)[C@H](O)[C@@H]1O.COC(=O)C[C@H](O)C(=O)OC[C@H]1O[C@@H](N2C=CCC(C(=O)O)=C2)[C@H](O)[C@@H]1C.COC(=O)C[C@H](O)C(=O)OC[C@H]1O[C@@H]([n+]2cccc(C(=O)O)c2)[C@H](OC(C)=O)[C@@H]1C.

What is the InChIKey of (3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;(3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5S)-3-hydroxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid?

The InChIKey is KGDHXLSSVODQMG-SICBQDGPSA-S. The full InChI is InChI=1S/C20H30N2O9.C20H28N2O9.C20H29NO10.C20H27NO10.C19H23NO10.C18H24N2O9.C18H22N2O9.C18H23NO10.C18H21NO10.C17H23NO9/c2*1-3-12(4-2)30-15(24)8-13(23)20(28)29-10-14-16(25)17(26)19(31-14)22-7-5-6-11(9-22)18(21)27;2*1-3-12(4-2)30-15(23)8-13(22)20(28)29-10-14-16(24)17(25)18(31-14)21-7-5-6-11(9-21)19(26)27;1-10-14(9-28-19(26)13(22)7-15(23)27-3)30-17(16(10)29-11(2)21)20-6-4-5-12(8-20)18(24)25;2*1-9-13(8-27-18(26)12(22)6-14(23)24)29-17(15(9)28-10(2)21)20-5-3-4-11(7-20)16(19)25;2*1-9-13(8-27-18(26)12(21)6-14(22)23)29-16(15(9)28-10(2)20)19-5-3-4-11(7-19)17(24)25;1-9-12(8-26-17(24)11(19)6-13(20)25-2)27-15(14(9)21)18-5-3-4-10(7-18)16(22)23/h5,7,9,12-14,16-17,19,23,25-26H,3-4,6,8,10H2,1-2H3,(H2,21,27);5-7,9,12-14,16-17,19,23,25-26H,3-4,8,10H2,1-2H3,(H-,21,27);5,7,9,12-14,16-18,22,24-25H,3-4,6,8,10H2,1-2H3,(H,26,27);5-7,9,12-14,16-18,22,24-25H,3-4,8,10H2,1-2H3;4-6,8,10,13-14,16-17,22H,7,9H2,1-3H3;3,5,7,9,12-13,15,17,22H,4,6,8H2,1-2H3,(H2,19,25)(H,23,24);3-5,7,9,12-13,15,17,22H,6,8H2,1-2H3,(H2-,19,23,24,25);3,5,7,9,12-13,15-16,21H,4,6,8H2,1-2H3,(H,22,23)(H,24,25);3-5,7,9,12-13,15-16,21H,6,8H2,1-2H3,(H-,22,23,24,25);3,5,7,9,11-12,14-15,19,21H,4,6,8H2,1-2H3,(H,22,23)/p+5/t2*13-,14+,16+,17+,19+;2*13-,14+,16+,17+,18+;10-,13+,14-,16-,17-;2*9-,12+,13-,15-,17-;2*9-,12+,13-,15-,16-;9-,11+,12-,14-,15-/m0000111111/s1.

What are the key properties of (3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;(3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5S)-3-hydroxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid?

(3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;(3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5S)-3-hydroxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid has a molecular weight of 4231.11 g/mol, XLogP of -6.78, 87 rotatable bonds, 33 hydrogen bond donors, and 90 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoylpyridin-1-ium-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;(3S)-4-[[(2S,3R,4R,5R)-4-acetyloxy-5-(3-carbamoyl-4H-pyridin-1-yl)-3-methyloxolan-2-yl]methoxy]-3-hydroxy-4-oxobutanoic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-3-carboxy-2-hydroxypropanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4R,5S)-3-acetyloxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-O-[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl] 4-O-pentan-3-yl (2S)-2-hydroxybutanedioate;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]-4H-pyridine-3-carboxylic acid;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2S)-2-hydroxy-4-oxo-4-pentan-3-yloxybutanoyl]oxymethyl]oxolan-2-yl]pyridin-1-ium-3-carboxylic acid;1-[(2R,3R,4S,5S)-3-hydroxy-5-[[(2S)-2-hydroxy-4-methoxy-4-oxobutanoyl]oxymethyl]-4-methyloxolan-2-yl]-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 163707253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).