(6Z,9Z,12Z,15Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadeca-6,9,12,15-tetraenamide

C42H71NO8 — CID 164508890

About (6Z,9Z,12Z,15Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadeca-6,9,12,15-tetraenamide

(6Z,9Z,12Z,15Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadeca-6,9,12,15-tetraenamide (PubChem CID 164508890) has the molecular formula C42H71NO8 and a molecular weight of 718.03 g/mol. Its IUPAC name is (6Z,9Z,12Z,15Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadeca-6,9,12,15-tetraenamide.

Molecular Properties

• Compound Name: (6Z,9Z,12Z,15Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadeca-6,9,12,15-tetraenamide
• PubChem CID: 164508890
• Molecular Formula: C42H71NO8
• Molecular Weight: 718.03 g/mol
• Exact Mass: 717.52
• IUPAC Name: (6Z,9Z,12Z,15Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadeca-6,9,12,15-tetraenamide
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCC
• InChI: InChI=1S/C42H71NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21-24,29,31,35-37,39-42,44-45,47-49H,3-4,6,8-10,12,14-16,19-20,25-28,30,32-34H2,1-2H3,(H,43,46)/b7-5-,13-11-,18-17-,23-21+,24-22-,31-29+
• InChIKey: ZWUBPPXREUHMIS-ICOXTPJWSA-N
• XLogP: 7.05
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.03
LogP ≤ 5	7.05
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 (6Z,9Z,12Z,15Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadeca-6,9,12,15-tetraenamide?

The IUPAC name of (6Z,9Z,12Z,15Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadeca-6,9,12,15-tetraenamide (CID 164508890) is (6Z,9Z,12Z,15Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadeca-6,9,12,15-tetraenamide.

What is the SMILES notation for (6Z,9Z,12Z,15Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadeca-6,9,12,15-tetraenamide?

The canonical SMILES for (6Z,9Z,12Z,15Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadeca-6,9,12,15-tetraenamide is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCC.

What is the InChIKey of (6Z,9Z,12Z,15Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadeca-6,9,12,15-tetraenamide?

The InChIKey is ZWUBPPXREUHMIS-ICOXTPJWSA-N. The full InChI is InChI=1S/C42H71NO8/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(34-50-42-41(49)40(48)39(47)37(33-44)51-42)36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,21-24,29,31,35-37,39-42,44-45,47-49H,3-4,6,8-10,12,14-16,19-20,25-28,30,32-34H2,1-2H3,(H,43,46)/b7-5-,13-11-,18-17-,23-21+,24-22-,31-29+.

What are the key properties of (6Z,9Z,12Z,15Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadeca-6,9,12,15-tetraenamide?

(6Z,9Z,12Z,15Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadeca-6,9,12,15-tetraenamide has a molecular weight of 718.03 g/mol, XLogP of 7.05, 30 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z,9Z,12Z,15Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-4,8-dien-2-yl]octadeca-6,9,12,15-tetraenamide is sourced from PubChem (CID 164508890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).