(2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxyoxane-2-carboxylate

C28H38N3O18- — CID 135059166

About (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxyoxane-2-carboxylate

(2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxyoxane-2-carboxylate (PubChem CID 135059166) has the molecular formula C28H38N3O18- and a molecular weight of 704.61 g/mol. Its IUPAC name is (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxyoxane-2-carboxylate
• PubChem CID: 135059166
• Molecular Formula: C28H38N3O18-
• Molecular Weight: 704.61 g/mol
• Exact Mass: 704.22
• IUPAC Name: (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxyoxane-2-carboxylate
• SMILES: CC(=O)NC1C(O)[C@@H](O)C(CO[C@]2(C(=O)[O-])C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)COC(=O)[C@H](C)O)O2)O[C@H]1Oc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C28H39N3O18/c1-11(32)25(40)45-9-17(36)21(37)24-19(29-12(2)33)16(35)8-28(49-24,27(41)42)46-10-18-22(38)23(39)20(30-13(3)34)26(48-18)47-15-6-4-14(5-7-15)31(43)44/h4-7,11,16-24,26,32,35-39H,8-10H2,1-3H3,(H,29,33)(H,30,34)(H,41,42)/p-1/t11-,16+,17+,18?,19+,20?,21+,22-,23?,24?,26+,28+/m0/s1
• InChIKey: ANUDAPNYGBUMPL-FYRLFLGHSA-M
• XLogP: -5.31
• TPSA: 326.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	704.61
LogP ≤ 5	-5.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxyoxane-2-carboxylate?

The IUPAC name of (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxyoxane-2-carboxylate (CID 135059166) is (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxyoxane-2-carboxylate.

What is the SMILES notation for (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxyoxane-2-carboxylate?

The canonical SMILES for (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxyoxane-2-carboxylate is CC(=O)NC1C(O)[C@@H](O)C(CO[C@]2(C(=O)[O-])C[C@@H](O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)COC(=O)[C@H](C)O)O2)O[C@H]1Oc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxyoxane-2-carboxylate?

The InChIKey is ANUDAPNYGBUMPL-FYRLFLGHSA-M. The full InChI is InChI=1S/C28H39N3O18/c1-11(32)25(40)45-9-17(36)21(37)24-19(29-12(2)33)16(35)8-28(49-24,27(41)42)46-10-18-22(38)23(39)20(30-13(3)34)26(48-18)47-15-6-4-14(5-7-15)31(43)44/h4-7,11,16-24,26,32,35-39H,8-10H2,1-3H3,(H,29,33)(H,30,34)(H,41,42)/p-1/t11-,16+,17+,18?,19+,20?,21+,22-,23?,24?,26+,28+/m0/s1.

What are the key properties of (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxyoxane-2-carboxylate?

(2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxyoxane-2-carboxylate has a molecular weight of 704.61 g/mol, XLogP of -5.31, 14 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R)-5-acetamido-2-[[(3R,6S)-5-acetamido-3,4-dihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 135059166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).