(19Z,22Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]tetratriaconta-19,22-dienamide

C68H125NO8 — CID 138314098

About (19Z,22Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]tetratriaconta-19,22-dienamide

(19Z,22Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]tetratriaconta-19,22-dienamide (PubChem CID 138314098) has the molecular formula C68H125NO8 and a molecular weight of 1084.75 g/mol. Its IUPAC name is (19Z,22Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]tetratriaconta-19,22-dienamide.

Molecular Properties

• Compound Name: (19Z,22Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]tetratriaconta-19,22-dienamide
• PubChem CID: 138314098
• Molecular Formula: C68H125NO8
• Molecular Weight: 1084.75 g/mol
• Exact Mass: 1083.94
• IUPAC Name: (19Z,22Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]tetratriaconta-19,22-dienamide
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H125NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-58-64(72)69-61(60-76-68-67(75)66(74)65(73)63(59-70)77-68)62(71)57-55-53-51-49-47-45-43-41-39-37-35-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,28-29,39,41,47,49,55,57,61-63,65-68,70-71,73-75H,3-22,24,26-27,30-38,40,42-46,48,50-54,56,58-60H2,1-2H3,(H,69,72)/b25-23-,29-28-,41-39+,49-47+,57-55+
• InChIKey: ZLBTXLMQGLRZBV-FHNOQQKASA-N
• XLogP: 17.41
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 57
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1084.75
LogP ≤ 5	17.41
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 (19Z,22Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]tetratriaconta-19,22-dienamide?

The IUPAC name of (19Z,22Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]tetratriaconta-19,22-dienamide (CID 138314098) is (19Z,22Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]tetratriaconta-19,22-dienamide.

What is the SMILES notation for (19Z,22Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]tetratriaconta-19,22-dienamide?

The canonical SMILES for (19Z,22Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]tetratriaconta-19,22-dienamide is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CC/C=C/CCCCCCCCCCCCCCC.

What is the InChIKey of (19Z,22Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]tetratriaconta-19,22-dienamide?

The InChIKey is ZLBTXLMQGLRZBV-FHNOQQKASA-N. The full InChI is InChI=1S/C68H125NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-58-64(72)69-61(60-76-68-67(75)66(74)65(73)63(59-70)77-68)62(71)57-55-53-51-49-47-45-43-41-39-37-35-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,28-29,39,41,47,49,55,57,61-63,65-68,70-71,73-75H,3-22,24,26-27,30-38,40,42-46,48,50-54,56,58-60H2,1-2H3,(H,69,72)/b25-23-,29-28-,41-39+,49-47+,57-55+.

What are the key properties of (19Z,22Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]tetratriaconta-19,22-dienamide?

(19Z,22Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]tetratriaconta-19,22-dienamide has a molecular weight of 1084.75 g/mol, XLogP of 17.41, 57 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (19Z,22Z)-N-[(4E,8E,12E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8,12-trien-2-yl]tetratriaconta-19,22-dienamide is sourced from PubChem (CID 138314098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).