(5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide

C40H71NO4 — CID 156997701

About (5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide

(5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide (PubChem CID 156997701) has the molecular formula C40H71NO4 and a molecular weight of 630.01 g/mol. Its IUPAC name is (5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide.

Molecular Properties

• Compound Name: (5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide
• PubChem CID: 156997701
• Molecular Formula: C40H71NO4
• Molecular Weight: 630.01 g/mol
• Exact Mass: 629.54
• IUPAC Name: (5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide
• SMILES: CCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\[C@H](O)CCCC
• InChI: InChI=1S/C40H71NO4/c1-3-5-7-8-9-10-11-12-13-14-18-21-24-27-30-34-39(44)38(36-42)41-40(45)35-31-28-25-22-19-16-15-17-20-23-26-29-33-37(43)32-6-4-2/h15-16,20,22-23,25,29-30,33-34,37-39,42-44H,3-14,17-19,21,24,26-28,31-32,35-36H2,1-2H3,(H,41,45)/b16-15-,23-20-,25-22-,33-29-,34-30+/t37-,38+,39-/m1/s1
• InChIKey: NXAUESUODJVFDW-OOQRQMCASA-N
• XLogP: 9.98
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 32
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.01
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

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 (5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide?

The IUPAC name of (5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide (CID 156997701) is (5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide.

What is the SMILES notation for (5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide?

The canonical SMILES for (5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide is CCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\[C@H](O)CCCC.

What is the InChIKey of (5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide?

The InChIKey is NXAUESUODJVFDW-OOQRQMCASA-N. The full InChI is InChI=1S/C40H71NO4/c1-3-5-7-8-9-10-11-12-13-14-18-21-24-27-30-34-39(44)38(36-42)41-40(45)35-31-28-25-22-19-16-15-17-20-23-26-29-33-37(43)32-6-4-2/h15-16,20,22-23,25,29-30,33-34,37-39,42-44H,3-14,17-19,21,24,26-28,31-32,35-36H2,1-2H3,(H,41,45)/b16-15-,23-20-,25-22-,33-29-,34-30+/t37-,38+,39-/m1/s1.

What are the key properties of (5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide?

(5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide has a molecular weight of 630.01 g/mol, XLogP of 9.98, 32 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,8Z,11Z,14Z,16R)-N-[(E,2S,3R)-1,3-dihydroxyicos-4-en-2-yl]-16-hydroxyicosa-5,8,11,14-tetraenamide is sourced from PubChem (CID 156997701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).