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

C28H46N2O9 — CID 21125177

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

N-[5-nitro-2-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]hexadecanamide (PubChem CID 21125177) has the molecular formula C28H46N2O9 and a molecular weight of 554.68 g/mol. Its IUPAC name is N-[5-nitro-2-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]hexadecanamide.

Molecular Properties

• Compound Name: N-[5-nitro-2-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]hexadecanamide
• PubChem CID: 21125177
• Molecular Formula: C28H46N2O9
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.32
• IUPAC Name: N-[5-nitro-2-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)Nc1cc([N+](=O)[O-])ccc1O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O
• InChI: InChI=1S/C28H46N2O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)29-21-18-20(30(36)37)16-17-22(21)38-27-26(34)25(33)23(19-31)39-28(27)35/h16-18,23,25-28,31,33-35H,2-15,19H2,1H3,(H,29,32)/t23-,25+,26+,27-,28-/m1/s1
• InChIKey: VWKFITHOCYVMSC-FWZZJMFBSA-N
• XLogP: 4.19
• TPSA: 171.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[5-nitro-2-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]hexadecanamide?

The IUPAC name of N-[5-nitro-2-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]hexadecanamide (CID 21125177) is N-[5-nitro-2-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]hexadecanamide.

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

The canonical SMILES for N-[5-nitro-2-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)Nc1cc([N+](=O)[O-])ccc1O[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O.

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

The InChIKey is VWKFITHOCYVMSC-FWZZJMFBSA-N. The full InChI is InChI=1S/C28H46N2O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(32)29-21-18-20(30(36)37)16-17-22(21)38-27-26(34)25(33)23(19-31)39-28(27)35/h16-18,23,25-28,31,33-35H,2-15,19H2,1H3,(H,29,32)/t23-,25+,26+,27-,28-/m1/s1.

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

N-[5-nitro-2-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]hexadecanamide has a molecular weight of 554.68 g/mol, XLogP of 4.19, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-nitro-2-[(2R,3R,4S,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyphenyl]hexadecanamide is sourced from PubChem (CID 21125177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).