(4Z,7Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]hexadeca-4,7-dienamide

C41H71NO8 — CID 138298841

About (4Z,7Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]hexadeca-4,7-dienamide

(4Z,7Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]hexadeca-4,7-dienamide (PubChem CID 138298841) has the molecular formula C41H71NO8 and a molecular weight of 706.02 g/mol. Its IUPAC name is (4Z,7Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]hexadeca-4,7-dienamide.

Molecular Properties

• Compound Name: (4Z,7Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]hexadeca-4,7-dienamide
• PubChem CID: 138298841
• Molecular Formula: C41H71NO8
• Molecular Weight: 706.02 g/mol
• Exact Mass: 705.52
• IUPAC Name: (4Z,7Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]hexadeca-4,7-dienamide
• SMILES: CCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CC/C=C\C/C=C\CCCCCCCC
• InChI: InChI=1S/C41H71NO8/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(44)34(33-49-41-40(48)39(47)38(46)36(32-43)50-41)42-37(45)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,18,20-22,25,27-28,30,34-36,38-41,43-44,46-48H,3-12,14,16-17,19,23-24,26,29,31-33H2,1-2H3,(H,42,45)/b15-13+,21-18-,22-20+,27-25-,30-28+
• InChIKey: XPLDINGYQVMFEO-XWZSLBJCSA-N
• XLogP: 6.88
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	706.02
LogP ≤ 5	6.88
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'}

Frequently Asked Questions

What is the IUPAC name of (4Z,7Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]hexadeca-4,7-dienamide?

The IUPAC name of (4Z,7Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]hexadeca-4,7-dienamide (CID 138298841) is (4Z,7Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]hexadeca-4,7-dienamide.

What is the SMILES notation for (4Z,7Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]hexadeca-4,7-dienamide?

The canonical SMILES for (4Z,7Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]hexadeca-4,7-dienamide is CCCCCC/C=C/CC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CC/C=C\C/C=C\CCCCCCCC.

What is the InChIKey of (4Z,7Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]hexadeca-4,7-dienamide?

The InChIKey is XPLDINGYQVMFEO-XWZSLBJCSA-N. The full InChI is InChI=1S/C41H71NO8/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35(44)34(33-49-41-40(48)39(47)38(46)36(32-43)50-41)42-37(45)31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h13,15,18,20-22,25,27-28,30,34-36,38-41,43-44,46-48H,3-12,14,16-17,19,23-24,26,29,31-33H2,1-2H3,(H,42,45)/b15-13+,21-18-,22-20+,27-25-,30-28+.

What are the key properties of (4Z,7Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]hexadeca-4,7-dienamide?

(4Z,7Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]hexadeca-4,7-dienamide has a molecular weight of 706.02 g/mol, XLogP of 6.88, 30 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z,7Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadeca-4,8,12-trien-2-yl]hexadeca-4,7-dienamide is sourced from PubChem (CID 138298841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).