(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]phenyl]methoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C25H37NO14 — CID 10348125

About (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]phenyl]methoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]phenyl]methoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 10348125) has the molecular formula C25H37NO14 and a molecular weight of 575.56 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]phenyl]methoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]phenyl]methoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 10348125
• Molecular Formula: C25H37NO14
• Molecular Weight: 575.56 g/mol
• Exact Mass: 575.22
• IUPAC Name: (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]phenyl]methoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: CC(=O)N[C@@H]1[C@@H](O)C[C@@](OCc2ccc(CO[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2)(C(=O)O)O[C@H]1C(O)C(O)CO
• InChI: InChI=1S/C25H37NO14/c1-11-18(31)20(33)21(34)23(39-11)37-9-13-3-5-14(6-4-13)10-38-25(24(35)36)7-15(29)17(26-12(2)28)22(40-25)19(32)16(30)8-27/h3-6,11,15-23,27,29-34H,7-10H2,1-2H3,(H,26,28)(H,35,36)/t11-,15-,16?,17+,18-,19?,20+,21+,22+,23-,25-/m0/s1
• InChIKey: OPTLZHZLQCTWRK-OQEFTUQUSA-N
• XLogP: -3.30
• TPSA: 244.93 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	575.56
LogP ≤ 5	-3.30
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]phenyl]methoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 10348125) is (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]phenyl]methoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

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

The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]phenyl]methoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@@H](O)C[C@@](OCc2ccc(CO[C@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2)(C(=O)O)O[C@H]1C(O)C(O)CO.

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

The InChIKey is OPTLZHZLQCTWRK-OQEFTUQUSA-N. The full InChI is InChI=1S/C25H37NO14/c1-11-18(31)20(33)21(34)23(39-11)37-9-13-3-5-14(6-4-13)10-38-25(24(35)36)7-15(29)17(26-12(2)28)22(40-25)19(32)16(30)8-27/h3-6,11,15-23,27,29-34H,7-10H2,1-2H3,(H,26,28)(H,35,36)/t11-,15-,16?,17+,18-,19?,20+,21+,22+,23-,25-/m0/s1.

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

(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]phenyl]methoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 575.56 g/mol, XLogP of -3.30, 11 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]phenyl]methoxy]-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 10348125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).