(14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8-dien-2-yl]docosa-14,16-dienamide

C57H105NO8 — CID 138279757

About (14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8-dien-2-yl]docosa-14,16-dienamide

(14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8-dien-2-yl]docosa-14,16-dienamide (PubChem CID 138279757) has the molecular formula C57H105NO8 and a molecular weight of 932.47 g/mol. Its IUPAC name is (14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8-dien-2-yl]docosa-14,16-dienamide.

Molecular Properties

• Compound Name: (14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8-dien-2-yl]docosa-14,16-dienamide
• PubChem CID: 138279757
• Molecular Formula: C57H105NO8
• Molecular Weight: 932.47 g/mol
• Exact Mass: 931.78
• IUPAC Name: (14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8-dien-2-yl]docosa-14,16-dienamide
• SMILES: CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H105NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-30-32-34-36-38-40-42-44-46-51(60)50(49-65-57-56(64)55(63)54(62)52(48-59)66-57)58-53(61)47-45-43-41-39-37-35-33-31-28-22-20-18-16-14-12-10-8-6-4-2/h12,14,16,18,36,38,44,46,50-52,54-57,59-60,62-64H,3-11,13,15,17,19-35,37,39-43,45,47-49H2,1-2H3,(H,58,61)/b14-12-,18-16-,38-36+,46-44+
• InChIKey: VIBSPHMOCPDXKU-NODRTWBWSA-N
• XLogP: 13.35
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 47
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.47
LogP ≤ 5	13.35
H-Bond Donors ≤ 5	6
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8-dien-2-yl]docosa-14,16-dienamide?

The IUPAC name of (14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8-dien-2-yl]docosa-14,16-dienamide (CID 138279757) is (14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8-dien-2-yl]docosa-14,16-dienamide.

What is the SMILES notation for (14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8-dien-2-yl]docosa-14,16-dienamide?

The canonical SMILES for (14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8-dien-2-yl]docosa-14,16-dienamide is CCCCC/C=C\C=C/CCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8-dien-2-yl]docosa-14,16-dienamide?

The InChIKey is VIBSPHMOCPDXKU-NODRTWBWSA-N. The full InChI is InChI=1S/C57H105NO8/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-30-32-34-36-38-40-42-44-46-51(60)50(49-65-57-56(64)55(63)54(62)52(48-59)66-57)58-53(61)47-45-43-41-39-37-35-33-31-28-22-20-18-16-14-12-10-8-6-4-2/h12,14,16,18,36,38,44,46,50-52,54-57,59-60,62-64H,3-11,13,15,17,19-35,37,39-43,45,47-49H2,1-2H3,(H,58,61)/b14-12-,18-16-,38-36+,46-44+.

What are the key properties of (14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8-dien-2-yl]docosa-14,16-dienamide?

(14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8-dien-2-yl]docosa-14,16-dienamide has a molecular weight of 932.47 g/mol, XLogP of 13.35, 47 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (14Z,16Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-4,8-dien-2-yl]docosa-14,16-dienamide is sourced from PubChem (CID 138279757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).