(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(5S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-oxo-6-[[(2R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexyl]docosa-4,7,10,13,16,19-hexaenamide

C54H83N3O8 — CID 126687605

About (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(5S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-oxo-6-[[(2R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexyl]docosa-4,7,10,13,16,19-hexaenamide

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(5S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-oxo-6-[[(2R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 126687605) has the molecular formula C54H83N3O8 and a molecular weight of 902.27 g/mol. Its IUPAC name is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(5S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-oxo-6-[[(2R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

• Compound Name: (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(5S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-oxo-6-[[(2R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexyl]docosa-4,7,10,13,16,19-hexaenamide
• PubChem CID: 126687605
• Molecular Formula: C54H83N3O8
• Molecular Weight: 902.27 g/mol
• Exact Mass: 901.62
• IUPAC Name: (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(5S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-oxo-6-[[(2R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexyl]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)NCCCC[C@H](NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)NC1C(O)[C@H](O)C(CO)O[C@H]1O
• InChI: InChI=1S/C54H83N3O8/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-42-48(59)55-44-40-39-41-46(53(63)57-50-52(62)51(61)47(45-58)65-54(50)64)56-49(60)43-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24,26-29,32-35,46-47,50-52,54,58,61-62,64H,3-4,9-10,15-16,21,23,25,30-31,36-45H2,1-2H3,(H,55,59)(H,56,60)(H,57,63)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-,35-33-/t46-,47?,50?,51+,52?,54+/m0/s1
• InChIKey: SISCDDLINTYNJP-UMOABZDESA-N
• XLogP: 9.07
• TPSA: 177.45 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 36
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.27
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(5S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-oxo-6-[[(2R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexyl]docosa-4,7,10,13,16,19-hexaenamide?

The IUPAC name of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(5S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-oxo-6-[[(2R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexyl]docosa-4,7,10,13,16,19-hexaenamide (CID 126687605) is (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(5S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-oxo-6-[[(2R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexyl]docosa-4,7,10,13,16,19-hexaenamide.

What is the SMILES notation for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(5S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-oxo-6-[[(2R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexyl]docosa-4,7,10,13,16,19-hexaenamide?

The canonical SMILES for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(5S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-oxo-6-[[(2R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexyl]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)NCCCC[C@H](NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)C(=O)NC1C(O)[C@H](O)C(CO)O[C@H]1O.

What is the InChIKey of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(5S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-oxo-6-[[(2R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexyl]docosa-4,7,10,13,16,19-hexaenamide?

The InChIKey is SISCDDLINTYNJP-UMOABZDESA-N. The full InChI is InChI=1S/C54H83N3O8/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-42-48(59)55-44-40-39-41-46(53(63)57-50-52(62)51(61)47(45-58)65-54(50)64)56-49(60)43-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24,26-29,32-35,46-47,50-52,54,58,61-62,64H,3-4,9-10,15-16,21,23,25,30-31,36-45H2,1-2H3,(H,55,59)(H,56,60)(H,57,63)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-,35-33-/t46-,47?,50?,51+,52?,54+/m0/s1.

What are the key properties of (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(5S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-oxo-6-[[(2R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexyl]docosa-4,7,10,13,16,19-hexaenamide?

(4Z,7Z,10Z,13Z,16Z,19Z)-N-[(5S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-oxo-6-[[(2R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 902.27 g/mol, XLogP of 9.07, 36 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,7Z,10Z,13Z,16Z,19Z)-N-[(5S)-5-[[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoyl]amino]-6-oxo-6-[[(2R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]hexyl]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 126687605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).