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

C46H87NO8 — CID 138155537

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

(11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]icosa-11,14-dienamide (PubChem CID 138155537) has the molecular formula C46H87NO8 and a molecular weight of 782.20 g/mol. Its IUPAC name is (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]icosa-11,14-dienamide.

Molecular Properties

• Compound Name: (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]icosa-11,14-dienamide
• PubChem CID: 138155537
• Molecular Formula: C46H87NO8
• Molecular Weight: 782.20 g/mol
• Exact Mass: 781.64
• IUPAC Name: (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]icosa-11,14-dienamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C46H87NO8/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,39-41,43-46,48-49,51-53H,3-10,12,14-16,18,20-38H2,1-2H3,(H,47,50)/b13-11-,19-17-
• InChIKey: FTDQVOHRAKZRNH-OHNCOSGTSA-N
• XLogP: 9.50
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	782.20
LogP ≤ 5	9.50
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 (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]icosa-11,14-dienamide?

The IUPAC name of (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]icosa-11,14-dienamide (CID 138155537) is (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]icosa-11,14-dienamide.

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

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

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

The InChIKey is FTDQVOHRAKZRNH-OHNCOSGTSA-N. The full InChI is InChI=1S/C46H87NO8/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-42(50)47-39(38-54-46-45(53)44(52)43(51)41(37-48)55-46)40(49)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,39-41,43-46,48-49,51-53H,3-10,12,14-16,18,20-38H2,1-2H3,(H,47,50)/b13-11-,19-17-.

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

(11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]icosa-11,14-dienamide has a molecular weight of 782.20 g/mol, XLogP of 9.50, 38 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11Z,14Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]icosa-11,14-dienamide is sourced from PubChem (CID 138155537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).