(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydotriacont-17-enamide

C48H89NO4 — CID 138201043

About (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydotriacont-17-enamide

(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydotriacont-17-enamide (PubChem CID 138201043) has the molecular formula C48H89NO4 and a molecular weight of 744.24 g/mol. Its IUPAC name is (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydotriacont-17-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydotriacont-17-enamide
• PubChem CID: 138201043
• Molecular Formula: C48H89NO4
• Molecular Weight: 744.24 g/mol
• Exact Mass: 743.68
• IUPAC Name: (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydotriacont-17-enamide
• SMILES: CCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C48H89NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-33-35-37-39-41-45(51)43-48(53)49-46(44-50)47(52)42-40-38-36-34-31-14-12-10-8-6-4-2/h8,10,22-23,31,34,40,42,45-47,50-52H,3-7,9,11-21,24-30,32-33,35-39,41,43-44H2,1-2H3,(H,49,53)/b10-8+,23-22-,34-31+,42-40+
• InChIKey: LEPHJXTVLNXFDC-UFZWYJNSSA-N
• XLogP: 13.32
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 41
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.24
LogP ≤ 5	13.32
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-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydotriacont-17-enamide?

The IUPAC name of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydotriacont-17-enamide (CID 138201043) is (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydotriacont-17-enamide.

What is the SMILES notation for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydotriacont-17-enamide?

The canonical SMILES for (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydotriacont-17-enamide is CCC/C=C/CC/C=C/CC/C=C/C(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydotriacont-17-enamide?

The InChIKey is LEPHJXTVLNXFDC-UFZWYJNSSA-N. The full InChI is InChI=1S/C48H89NO4/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-33-35-37-39-41-45(51)43-48(53)49-46(44-50)47(52)42-40-38-36-34-31-14-12-10-8-6-4-2/h8,10,22-23,31,34,40,42,45-47,50-52H,3-7,9,11-21,24-30,32-33,35-39,41,43-44H2,1-2H3,(H,49,53)/b10-8+,23-22-,34-31+,42-40+.

What are the key properties of (Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydotriacont-17-enamide?

(Z)-N-[(4E,8E,12E)-1,3-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydotriacont-17-enamide has a molecular weight of 744.24 g/mol, XLogP of 13.32, 41 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-dihydroxyhexadeca-4,8,12-trien-2-yl]-3-hydroxydotriacont-17-enamide is sourced from PubChem (CID 138201043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).