(4S,5R,6R)-2-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C17H29NO14 — CID 166475067

About (4S,5R,6R)-2-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(4S,5R,6R)-2-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 166475067) has the molecular formula C17H29NO14 and a molecular weight of 471.41 g/mol. Its IUPAC name is (4S,5R,6R)-2-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (4S,5R,6R)-2-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 166475067
• Molecular Formula: C17H29NO14
• Molecular Weight: 471.41 g/mol
• Exact Mass: 471.16
• IUPAC Name: (4S,5R,6R)-2-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: C[C@@H]1OC(O[C@H]2CC(O)(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2NC(=O)CO)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C17H29NO14/c1-5-10(23)12(25)13(26)15(30-5)31-7-2-17(29,16(27)28)32-14(11(24)6(21)3-19)9(7)18-8(22)4-20/h5-7,9-15,19-21,23-26,29H,2-4H2,1H3,(H,18,22)(H,27,28)/t5-,6+,7-,9+,10+,11+,12+,13-,14+,15?,17?/m0/s1
• InChIKey: HVINQMAPJQJSFE-DPMIZQDPSA-N
• XLogP: -6.05
• TPSA: 255.93 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	471.41
LogP ≤ 5	-6.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-2-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (4S,5R,6R)-2-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 166475067) is (4S,5R,6R)-2-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (4S,5R,6R)-2-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (4S,5R,6R)-2-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is C[C@@H]1OC(O[C@H]2CC(O)(C(=O)O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H]2NC(=O)CO)[C@@H](O)[C@H](O)[C@@H]1O.

What is the InChIKey of (4S,5R,6R)-2-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is HVINQMAPJQJSFE-DPMIZQDPSA-N. The full InChI is InChI=1S/C17H29NO14/c1-5-10(23)12(25)13(26)15(30-5)31-7-2-17(29,16(27)28)32-14(11(24)6(21)3-19)9(7)18-8(22)4-20/h5-7,9-15,19-21,23-26,29H,2-4H2,1H3,(H,18,22)(H,27,28)/t5-,6+,7-,9+,10+,11+,12+,13-,14+,15?,17?/m0/s1.

What are the key properties of (4S,5R,6R)-2-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(4S,5R,6R)-2-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 471.41 g/mol, XLogP of -6.05, 8 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,6R)-2-hydroxy-5-[(2-hydroxyacetyl)amino]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 166475067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).