(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide

C31H48N2O7 — CID 126687593

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 126687593) has the molecular formula C31H48N2O7 and a molecular weight of 560.73 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

• Compound Name: (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide
• PubChem CID: 126687593
• Molecular Formula: C31H48N2O7
• Molecular Weight: 560.73 g/mol
• Exact Mass: 560.35
• IUPAC Name: (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@@H](C)C(=O)N[C@H]1C(O)[C@H](O)C(CO)O[C@H]1O
• InChI: InChI=1S/C31H48N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(35)32-24(2)30(38)33-27-29(37)28(36)25(23-34)40-31(27)39/h4-5,7-8,10-11,13-14,16-17,19-20,24-25,27-29,31,34,36-37,39H,3,6,9,12,15,18,21-23H2,1-2H3,(H,32,35)(H,33,38)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t24-,25?,27-,28+,29?,31+/m0/s1
• InChIKey: XVFNGVYMTMJGPF-BDMWFDMISA-N
• XLogP: 2.89
• TPSA: 148.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.73
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide?

The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide (CID 126687593) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide.

What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide?

The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)N[C@@H](C)C(=O)N[C@H]1C(O)[C@H](O)C(CO)O[C@H]1O.

What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide?

The InChIKey is XVFNGVYMTMJGPF-BDMWFDMISA-N. The full InChI is InChI=1S/C31H48N2O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(35)32-24(2)30(38)33-27-29(37)28(36)25(23-34)40-31(27)39/h4-5,7-8,10-11,13-14,16-17,19-20,24-25,27-29,31,34,36-37,39H,3,6,9,12,15,18,21-23H2,1-2H3,(H,32,35)(H,33,38)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-/t24-,25?,27-,28+,29?,31+/m0/s1.

What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide?

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 560.73 g/mol, XLogP of 2.89, 18 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(2S)-1-oxo-1-[[(2R,3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]propan-2-yl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 126687593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).