N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[2-nitro-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]oxan-3-yl]acetamide

C21H30N2O14 — CID 102302209

About N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[2-nitro-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]oxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[2-nitro-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]oxan-3-yl]acetamide (PubChem CID 102302209) has the molecular formula C21H30N2O14 and a molecular weight of 534.47 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[2-nitro-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]oxan-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[2-nitro-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]oxan-3-yl]acetamide
• PubChem CID: 102302209
• Molecular Formula: C21H30N2O14
• Molecular Weight: 534.47 g/mol
• Exact Mass: 534.17
• IUPAC Name: N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[2-nitro-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]oxan-3-yl]acetamide
• SMILES: CC(=O)N[C@H]1[C@H](OCc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc2[N+](=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C21H30N2O14/c1-8(26)22-14-17(29)15(27)12(5-24)36-20(14)34-7-9-4-10(2-3-11(9)23(32)33)35-21-19(31)18(30)16(28)13(6-25)37-21/h2-4,12-21,24-25,27-31H,5-7H2,1H3,(H,22,26)/t12-,13-,14-,15-,16+,17-,18+,19-,20-,21-/m1/s1
• InChIKey: GKWHFWNHDDXGCH-AZOGQYIJSA-N
• XLogP: -3.77
• TPSA: 250.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	534.47
LogP ≤ 5	-3.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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 N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[2-nitro-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]oxan-3-yl]acetamide?

The IUPAC name of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[2-nitro-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]oxan-3-yl]acetamide (CID 102302209) is N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[2-nitro-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]oxan-3-yl]acetamide.

What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[2-nitro-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]oxan-3-yl]acetamide?

The canonical SMILES for N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[2-nitro-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]oxan-3-yl]acetamide is CC(=O)N[C@H]1[C@H](OCc2cc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc2[N+](=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[2-nitro-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]oxan-3-yl]acetamide?

The InChIKey is GKWHFWNHDDXGCH-AZOGQYIJSA-N. The full InChI is InChI=1S/C21H30N2O14/c1-8(26)22-14-17(29)15(27)12(5-24)36-20(14)34-7-9-4-10(2-3-11(9)23(32)33)35-21-19(31)18(30)16(28)13(6-25)37-21/h2-4,12-21,24-25,27-31H,5-7H2,1H3,(H,22,26)/t12-,13-,14-,15-,16+,17-,18+,19-,20-,21-/m1/s1.

What are the key properties of N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[2-nitro-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]oxan-3-yl]acetamide?

N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[2-nitro-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]oxan-3-yl]acetamide has a molecular weight of 534.47 g/mol, XLogP of -3.77, 9 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[[2-nitro-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxy]oxan-3-yl]acetamide is sourced from PubChem (CID 102302209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).