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

C53H99NO8 — CID 138157646

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

(11Z,14Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]icosa-11,14-dienamide (PubChem CID 138157646) has the molecular formula C53H99NO8 and a molecular weight of 878.37 g/mol. Its IUPAC name is (11Z,14Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]icosa-11,14-dienamide.

Molecular Properties

• Compound Name: (11Z,14Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]icosa-11,14-dienamide
• PubChem CID: 138157646
• Molecular Formula: C53H99NO8
• Molecular Weight: 878.37 g/mol
• Exact Mass: 877.74
• IUPAC Name: (11Z,14Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-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)/C=C/CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H99NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-28-30-32-34-36-38-40-42-47(56)46(45-61-53-52(60)51(59)50(58)48(44-55)62-53)54-49(57)43-41-39-37-35-33-31-29-26-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,40,42,46-48,50-53,55-56,58-60H,3-11,13,15-17,19,21-39,41,43-45H2,1-2H3,(H,54,57)/b14-12-,20-18-,42-40+
• InChIKey: FZTHGZFVXGICCZ-AJZUFWSSSA-N
• XLogP: 12.01
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 44
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.37
LogP ≤ 5	12.01
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-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]icosa-11,14-dienamide?

The IUPAC name of (11Z,14Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]icosa-11,14-dienamide (CID 138157646) is (11Z,14Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]icosa-11,14-dienamide.

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

The canonical SMILES for (11Z,14Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-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)/C=C/CCCCCCCCCCCCCCCCCCCCCC.

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

The InChIKey is FZTHGZFVXGICCZ-AJZUFWSSSA-N. The full InChI is InChI=1S/C53H99NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-28-30-32-34-36-38-40-42-47(56)46(45-61-53-52(60)51(59)50(58)48(44-55)62-53)54-49(57)43-41-39-37-35-33-31-29-26-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,40,42,46-48,50-53,55-56,58-60H,3-11,13,15-17,19,21-39,41,43-45H2,1-2H3,(H,54,57)/b14-12-,20-18-,42-40+.

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

(11Z,14Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]icosa-11,14-dienamide has a molecular weight of 878.37 g/mol, XLogP of 12.01, 44 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (11Z,14Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacos-4-en-2-yl]icosa-11,14-dienamide is sourced from PubChem (CID 138157646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).