(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide

C56H105NO4 — CID 138273923

About (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide

(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide (PubChem CID 138273923) has the molecular formula C56H105NO4 and a molecular weight of 856.46 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide
• PubChem CID: 138273923
• Molecular Formula: C56H105NO4
• Molecular Weight: 856.46 g/mol
• Exact Mass: 855.80
• IUPAC Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide
• SMILES: CCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C56H105NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-53(59)51-56(61)57-54(52-58)55(60)50-48-46-44-42-40-38-36-20-18-16-14-12-10-8-6-4-2/h18,20,25-26,40,42,48,50,53-55,58-60H,3-17,19,21-24,27-39,41,43-47,49,51-52H2,1-2H3,(H,57,61)/b20-18+,26-25-,42-40+,50-48+
• InChIKey: UPYVRAWGGLXJKC-AGEHNKEZSA-N
• XLogP: 16.44
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 49
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.46
LogP ≤ 5	16.44
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 (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide (CID 138273923) is (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide is CCCCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide?

The InChIKey is UPYVRAWGGLXJKC-AGEHNKEZSA-N. The full InChI is InChI=1S/C56H105NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-53(59)51-56(61)57-54(52-58)55(60)50-48-46-44-42-40-38-36-20-18-16-14-12-10-8-6-4-2/h18,20,25-26,40,42,48,50,53-55,58-60H,3-17,19,21-24,27-39,41,43-47,49,51-52H2,1-2H3,(H,57,61)/b20-18+,26-25-,42-40+,50-48+.

What are the key properties of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide?

(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide has a molecular weight of 856.46 g/mol, XLogP of 16.44, 49 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhenicosa-4,8,12-trien-2-yl]-3-hydroxypentatriacont-20-enamide is sourced from PubChem (CID 138273923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).