(11Z,14Z)-2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icosa-11,14-dienamide

C42H77NO9 — CID 164502577

About (11Z,14Z)-2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icosa-11,14-dienamide

(11Z,14Z)-2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icosa-11,14-dienamide (PubChem CID 164502577) has the molecular formula C42H77NO9 and a molecular weight of 740.08 g/mol. Its IUPAC name is (11Z,14Z)-2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icosa-11,14-dienamide.

Molecular Properties

• Compound Name: (11Z,14Z)-2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icosa-11,14-dienamide
• PubChem CID: 164502577
• Molecular Formula: C42H77NO9
• Molecular Weight: 740.08 g/mol
• Exact Mass: 739.56
• IUPAC Name: (11Z,14Z)-2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icosa-11,14-dienamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCC
• InChI: InChI=1S/C42H77NO9/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-14-12-10-8-6-4-2/h11,13,16-17,28,30,34-40,42,44-49H,3-10,12,14-15,18-27,29,31-33H2,1-2H3,(H,43,50)/b13-11-,17-16-,30-28+
• InChIKey: ZKJQIBCEQSRHSU-FNUNVXLFSA-N
• XLogP: 6.69
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	740.08
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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 (11Z,14Z)-2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icosa-11,14-dienamide?

The IUPAC name of (11Z,14Z)-2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icosa-11,14-dienamide (CID 164502577) is (11Z,14Z)-2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icosa-11,14-dienamide.

What is the SMILES notation for (11Z,14Z)-2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icosa-11,14-dienamide?

The canonical SMILES for (11Z,14Z)-2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icosa-11,14-dienamide is CCCCC/C=C\C/C=C\CCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCC.

What is the InChIKey of (11Z,14Z)-2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icosa-11,14-dienamide?

The InChIKey is ZKJQIBCEQSRHSU-FNUNVXLFSA-N. The full InChI is InChI=1S/C42H77NO9/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-36(46)41(50)43-34(33-51-42-40(49)39(48)38(47)37(32-44)52-42)35(45)30-28-26-24-22-20-14-12-10-8-6-4-2/h11,13,16-17,28,30,34-40,42,44-49H,3-10,12,14-15,18-27,29,31-33H2,1-2H3,(H,43,50)/b13-11-,17-16-,30-28+.

What are the key properties of (11Z,14Z)-2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icosa-11,14-dienamide?

(11Z,14Z)-2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icosa-11,14-dienamide has a molecular weight of 740.08 g/mol, XLogP of 6.69, 33 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (11Z,14Z)-2-hydroxy-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadec-4-en-2-yl]icosa-11,14-dienamide is sourced from PubChem (CID 164502577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).