(Z)-N-[(8E,12E)-1,3,4-trihydroxytricosa-8,12-dien-2-yl]triacont-15-enamide

C53H101NO4 — CID 138190756

About (Z)-N-[(8E,12E)-1,3,4-trihydroxytricosa-8,12-dien-2-yl]triacont-15-enamide

(Z)-N-[(8E,12E)-1,3,4-trihydroxytricosa-8,12-dien-2-yl]triacont-15-enamide (PubChem CID 138190756) has the molecular formula C53H101NO4 and a molecular weight of 816.39 g/mol. Its IUPAC name is (Z)-N-[(8E,12E)-1,3,4-trihydroxytricosa-8,12-dien-2-yl]triacont-15-enamide.

Molecular Properties

• Compound Name: (Z)-N-[(8E,12E)-1,3,4-trihydroxytricosa-8,12-dien-2-yl]triacont-15-enamide
• PubChem CID: 138190756
• Molecular Formula: C53H101NO4
• Molecular Weight: 816.39 g/mol
• Exact Mass: 815.77
• IUPAC Name: (Z)-N-[(8E,12E)-1,3,4-trihydroxytricosa-8,12-dien-2-yl]triacont-15-enamide
• SMILES: CCCCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC
• InChI: InChI=1S/C53H101NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48-52(57)54-50(49-55)53(58)51(56)47-45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2/h25-26,31,33,39,41,50-51,53,55-56,58H,3-24,27-30,32,34-38,40,42-49H2,1-2H3,(H,54,57)/b26-25-,33-31+,41-39+
• InChIKey: JYMHEWCNYUWYSG-VXWLXCDZSA-N
• XLogP: 15.50
• TPSA: 89.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 47
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.39
LogP ≤ 5	15.50
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-[(8E,12E)-1,3,4-trihydroxytricosa-8,12-dien-2-yl]triacont-15-enamide?

The IUPAC name of (Z)-N-[(8E,12E)-1,3,4-trihydroxytricosa-8,12-dien-2-yl]triacont-15-enamide (CID 138190756) is (Z)-N-[(8E,12E)-1,3,4-trihydroxytricosa-8,12-dien-2-yl]triacont-15-enamide.

What is the SMILES notation for (Z)-N-[(8E,12E)-1,3,4-trihydroxytricosa-8,12-dien-2-yl]triacont-15-enamide?

The canonical SMILES for (Z)-N-[(8E,12E)-1,3,4-trihydroxytricosa-8,12-dien-2-yl]triacont-15-enamide is CCCCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCC.

What is the InChIKey of (Z)-N-[(8E,12E)-1,3,4-trihydroxytricosa-8,12-dien-2-yl]triacont-15-enamide?

The InChIKey is JYMHEWCNYUWYSG-VXWLXCDZSA-N. The full InChI is InChI=1S/C53H101NO4/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-48-52(57)54-50(49-55)53(58)51(56)47-45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2/h25-26,31,33,39,41,50-51,53,55-56,58H,3-24,27-30,32,34-38,40,42-49H2,1-2H3,(H,54,57)/b26-25-,33-31+,41-39+.

What are the key properties of (Z)-N-[(8E,12E)-1,3,4-trihydroxytricosa-8,12-dien-2-yl]triacont-15-enamide?

(Z)-N-[(8E,12E)-1,3,4-trihydroxytricosa-8,12-dien-2-yl]triacont-15-enamide has a molecular weight of 816.39 g/mol, XLogP of 15.50, 47 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[(8E,12E)-1,3,4-trihydroxytricosa-8,12-dien-2-yl]triacont-15-enamide is sourced from PubChem (CID 138190756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).