(2S,4R,5R)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;[(2S,4R,5R)-2-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;[(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;(2R,4R,5R)-4-hydroxy-5-methyl-2-[[(3S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C68H120O48 — CID 159848372

About (2S,4R,5R)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;[(2S,4R,5R)-2-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;[(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;(2R,4R,5R)-4-hydroxy-5-methyl-2-[[(3S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4R,5R)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;[(2S,4R,5R)-2-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;[(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;(2R,4R,5R)-4-hydroxy-5-methyl-2-[[(3S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 159848372) has the molecular formula C68H120O48 and a molecular weight of 1705.66 g/mol. Its IUPAC name is (2S,4R,5R)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;[(2S,4R,5R)-2-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;[(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;(2R,4R,5R)-4-hydroxy-5-methyl-2-[[(3S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4R,5R)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;[(2S,4R,5R)-2-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;[(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;(2R,4R,5R)-4-hydroxy-5-methyl-2-[[(3S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 159848372
• Molecular Formula: C68H120O48
• Molecular Weight: 1705.66 g/mol
• Exact Mass: 1704.69
• IUPAC Name: (2S,4R,5R)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;[(2S,4R,5R)-2-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;[(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;(2R,4R,5R)-4-hydroxy-5-methyl-2-[[(3S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: C[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O[C@]1(OC=O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O1.C[C@@H]1OC(CO)[C@@H](O)[C@H](O[C@]2(OC=O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O2)C1O.C[C@@H]1OC(CO)[C@@H](O[C@]2(C(=O)O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O2)[C@H](O)C1O.C[C@@H]1OC(CO[C@]2(C(=O)O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O2)[C@@H](O)C(O)[C@@H]1O
• InChI: InChI=1S/4C17H30O12/c1-7-9(21)3-17(26-6-20,28-15(7)12(23)10(22)4-18)29-16-8(2)27-11(5-19)13(24)14(16)25;1-7-9(21)3-17(26-6-20,28-15(7)13(24)10(22)4-18)29-16-12(23)8(2)27-11(5-19)14(16)25;1-6-8(20)3-17(16(25)26,28-14(6)12(23)9(21)4-18)29-15-10(5-19)27-7(2)11(22)13(15)24;1-6-8(19)3-17(16(25)26,29-15(6)12(22)9(20)4-18)27-5-10-13(23)14(24)11(21)7(2)28-10/h2*6-16,18-19,21-25H,3-5H2,1-2H3;2*6-15,18-24H,3-5H2,1-2H3,(H,25,26)/t7-,8+,9-,10-,11?,12-,13-,14+,15?,16?,17+;7-,8+,9-,10-,11?,12?,13-,14-,15?,16-,17+;6-,7+,8-,9-,10?,11?,12-,13-,14?,15-,17+;6-,7+,8-,9-,10?,11-,12-,13-,14?,15?,17-/m1111/s1
• InChIKey: NPPJHWXWTCYYAV-XVSVBYAOSA-N
• XLogP: -15.29
• TPSA: 804.40 Ų
• H-Bond Donors: 30
• H-Bond Acceptors: 46
• Rotatable Bonds: 30
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1705.66
LogP ≤ 5	-15.29
H-Bond Donors ≤ 5	30
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5R)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;[(2S,4R,5R)-2-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;[(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;(2R,4R,5R)-4-hydroxy-5-methyl-2-[[(3S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4R,5R)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;[(2S,4R,5R)-2-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;[(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;(2R,4R,5R)-4-hydroxy-5-methyl-2-[[(3S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 159848372) is (2S,4R,5R)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;[(2S,4R,5R)-2-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;[(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;(2R,4R,5R)-4-hydroxy-5-methyl-2-[[(3S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4R,5R)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;[(2S,4R,5R)-2-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;[(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;(2R,4R,5R)-4-hydroxy-5-methyl-2-[[(3S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4R,5R)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;[(2S,4R,5R)-2-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;[(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;(2R,4R,5R)-4-hydroxy-5-methyl-2-[[(3S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is C[C@@H]1OC(CO)[C@@H](O)[C@H](O)C1O[C@]1(OC=O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O1.C[C@@H]1OC(CO)[C@@H](O)[C@H](O[C@]2(OC=O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O2)C1O.C[C@@H]1OC(CO)[C@@H](O[C@]2(C(=O)O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O2)[C@H](O)C1O.C[C@@H]1OC(CO[C@]2(C(=O)O)C[C@@H](O)[C@@H](C)C([C@H](O)[C@H](O)CO)O2)[C@@H](O)C(O)[C@@H]1O.

What is the InChIKey of (2S,4R,5R)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;[(2S,4R,5R)-2-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;[(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;(2R,4R,5R)-4-hydroxy-5-methyl-2-[[(3S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is NPPJHWXWTCYYAV-XVSVBYAOSA-N. The full InChI is InChI=1S/4C17H30O12/c1-7-9(21)3-17(26-6-20,28-15(7)12(23)10(22)4-18)29-16-8(2)27-11(5-19)13(24)14(16)25;1-7-9(21)3-17(26-6-20,28-15(7)13(24)10(22)4-18)29-16-12(23)8(2)27-11(5-19)14(16)25;1-6-8(20)3-17(16(25)26,28-14(6)12(23)9(21)4-18)29-15-10(5-19)27-7(2)11(22)13(15)24;1-6-8(19)3-17(16(25)26,29-15(6)12(22)9(20)4-18)27-5-10-13(23)14(24)11(21)7(2)28-10/h2*6-16,18-19,21-25H,3-5H2,1-2H3;2*6-15,18-24H,3-5H2,1-2H3,(H,25,26)/t7-,8+,9-,10-,11?,12-,13-,14+,15?,16?,17+;7-,8+,9-,10-,11?,12?,13-,14-,15?,16-,17+;6-,7+,8-,9-,10?,11?,12-,13-,14?,15-,17+;6-,7+,8-,9-,10?,11-,12-,13-,14?,15?,17-/m1111/s1.

What are the key properties of (2S,4R,5R)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;[(2S,4R,5R)-2-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;[(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;(2R,4R,5R)-4-hydroxy-5-methyl-2-[[(3S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2S,4R,5R)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;[(2S,4R,5R)-2-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;[(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;(2R,4R,5R)-4-hydroxy-5-methyl-2-[[(3S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 1705.66 g/mol, XLogP of -15.29, 30 rotatable bonds, 30 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R,5R)-2-[(3S,4R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;[(2S,4R,5R)-2-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;[(2S,4R,5R)-2-[(3R,4R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methyloxan-4-yl]oxy-4-hydroxy-5-methyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] formate;(2R,4R,5R)-4-hydroxy-5-methyl-2-[[(3S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 159848372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).