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

C26H35N2O18- — CID 135059156

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

(2R,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-2-[[(3R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]oxane-2-carboxylate (PubChem CID 135059156) has the molecular formula C26H35N2O18- and a molecular weight of 663.56 g/mol. Its IUPAC name is (2R,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-2-[[(3R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]oxane-2-carboxylate.

Molecular Properties

• Compound Name: (2R,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-2-[[(3R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]oxane-2-carboxylate
• PubChem CID: 135059156
• Molecular Formula: C26H35N2O18-
• Molecular Weight: 663.56 g/mol
• Exact Mass: 663.19
• IUPAC Name: (2R,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-2-[[(3R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]oxane-2-carboxylate
• SMILES: CC(=O)N[C@H]1C([C@H](O)[C@H](O)COC(=O)[C@H](C)O)O[C@@](OCC2O[C@@H](Oc3ccc([N+](=O)[O-])cc3)C(O)C(O)[C@H]2O)(C(=O)[O-])C[C@H]1O
• InChI: InChI=1S/C26H36N2O18/c1-10(29)23(37)42-8-15(32)18(33)22-17(27-11(2)30)14(31)7-26(46-22,25(38)39)43-9-16-19(34)20(35)21(36)24(45-16)44-13-5-3-12(4-6-13)28(40)41/h3-6,10,14-22,24,29,31-36H,7-9H2,1-2H3,(H,27,30)(H,38,39)/p-1/t10-,14+,15+,16?,17+,18+,19-,20?,21?,22?,24+,26+/m0/s1
• InChIKey: QEHRXYAFJJFMMA-BQUHLTPZSA-M
• XLogP: -5.46
• TPSA: 317.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	663.56
LogP ≤ 5	-5.46
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-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-2-[[(3R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]oxane-2-carboxylate?

The IUPAC name of (2R,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-2-[[(3R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]oxane-2-carboxylate (CID 135059156) is (2R,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-2-[[(3R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]oxane-2-carboxylate.

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

The canonical SMILES for (2R,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-2-[[(3R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]oxane-2-carboxylate is CC(=O)N[C@H]1C([C@H](O)[C@H](O)COC(=O)[C@H](C)O)O[C@@](OCC2O[C@@H](Oc3ccc([N+](=O)[O-])cc3)C(O)C(O)[C@H]2O)(C(=O)[O-])C[C@H]1O.

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

The InChIKey is QEHRXYAFJJFMMA-BQUHLTPZSA-M. The full InChI is InChI=1S/C26H36N2O18/c1-10(29)23(37)42-8-15(32)18(33)22-17(27-11(2)30)14(31)7-26(46-22,25(38)39)43-9-16-19(34)20(35)21(36)24(45-16)44-13-5-3-12(4-6-13)28(40)41/h3-6,10,14-22,24,29,31-36H,7-9H2,1-2H3,(H,27,30)(H,38,39)/p-1/t10-,14+,15+,16?,17+,18+,19-,20?,21?,22?,24+,26+/m0/s1.

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

(2R,4R,5R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-2-[[(3R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]oxane-2-carboxylate has a molecular weight of 663.56 g/mol, XLogP of -5.46, 13 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-6-[(1R,2R)-1,2-dihydroxy-3-[(2S)-2-hydroxypropanoyl]oxypropyl]-4-hydroxy-2-[[(3R,6S)-3,4,5-trihydroxy-6-(4-nitrophenoxy)oxan-2-yl]methoxy]oxane-2-carboxylate is sourced from PubChem (CID 135059156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).