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

C64H119NO8 — CID 164506745

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

(19Z,22Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]triaconta-19,22-dienamide (PubChem CID 164506745) has the molecular formula C64H119NO8 and a molecular weight of 1030.65 g/mol. Its IUPAC name is (19Z,22Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]triaconta-19,22-dienamide.

Molecular Properties

• Compound Name: (19Z,22Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]triaconta-19,22-dienamide
• PubChem CID: 164506745
• Molecular Formula: C64H119NO8
• Molecular Weight: 1030.65 g/mol
• Exact Mass: 1029.89
• IUPAC Name: (19Z,22Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]triaconta-19,22-dienamide
• SMILES: CCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CC/C=C/CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C64H119NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-32-34-36-38-40-42-44-46-48-50-52-54-60(68)65-57(56-72-64-63(71)62(70)61(69)59(55-66)73-64)58(67)53-51-49-47-45-43-41-39-37-35-33-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,43,45,51,53,57-59,61-64,66-67,69-71H,3-14,16,18-20,22,24-42,44,46-50,52,54-56H2,1-2H3,(H,65,68)/b17-15-,23-21-,45-43+,53-51+
• InChIKey: ZSOGFIZNEJZMLA-GAIVQFHUSA-N
• XLogP: 16.08
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 54
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.65
LogP ≤ 5	16.08
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)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]triaconta-19,22-dienamide?

The IUPAC name of (19Z,22Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]triaconta-19,22-dienamide (CID 164506745) is (19Z,22Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]triaconta-19,22-dienamide.

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

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

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

The InChIKey is ZSOGFIZNEJZMLA-GAIVQFHUSA-N. The full InChI is InChI=1S/C64H119NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-32-34-36-38-40-42-44-46-48-50-52-54-60(68)65-57(56-72-64-63(71)62(70)61(69)59(55-66)73-64)58(67)53-51-49-47-45-43-41-39-37-35-33-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,43,45,51,53,57-59,61-64,66-67,69-71H,3-14,16,18-20,22,24-42,44,46-50,52,54-56H2,1-2H3,(H,65,68)/b17-15-,23-21-,45-43+,53-51+.

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

(19Z,22Z)-N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]triaconta-19,22-dienamide has a molecular weight of 1030.65 g/mol, XLogP of 16.08, 54 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)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]triaconta-19,22-dienamide is sourced from PubChem (CID 164506745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).