(21Z,24Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]octatriaconta-21,24-dienamide

C64H123NO8 — CID 138268105

About (21Z,24Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]octatriaconta-21,24-dienamide

(21Z,24Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]octatriaconta-21,24-dienamide (PubChem CID 138268105) has the molecular formula C64H123NO8 and a molecular weight of 1034.69 g/mol. Its IUPAC name is (21Z,24Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]octatriaconta-21,24-dienamide.

Molecular Properties

• Compound Name: (21Z,24Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]octatriaconta-21,24-dienamide
• PubChem CID: 138268105
• Molecular Formula: C64H123NO8
• Molecular Weight: 1034.69 g/mol
• Exact Mass: 1033.92
• IUPAC Name: (21Z,24Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]octatriaconta-21,24-dienamide
• SMILES: CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C64H123NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-60(68)65-57(56-72-64-63(71)62(70)61(69)59(55-66)73-64)58(67)53-51-49-47-45-43-41-39-18-16-14-12-10-8-6-4-2/h23-24,26-27,57-59,61-64,66-67,69-71H,3-22,25,28-56H2,1-2H3,(H,65,68)/b24-23-,27-26-
• InChIKey: TXZXQNYICUBOIX-ZOQYMNPPSA-N
• XLogP: 16.53
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 56
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.69
LogP ≤ 5	16.53
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 (21Z,24Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]octatriaconta-21,24-dienamide?

The IUPAC name of (21Z,24Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]octatriaconta-21,24-dienamide (CID 138268105) is (21Z,24Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]octatriaconta-21,24-dienamide.

What is the SMILES notation for (21Z,24Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]octatriaconta-21,24-dienamide?

The canonical SMILES for (21Z,24Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]octatriaconta-21,24-dienamide is CCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCC.

What is the InChIKey of (21Z,24Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]octatriaconta-21,24-dienamide?

The InChIKey is TXZXQNYICUBOIX-ZOQYMNPPSA-N. The full InChI is InChI=1S/C64H123NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-60(68)65-57(56-72-64-63(71)62(70)61(69)59(55-66)73-64)58(67)53-51-49-47-45-43-41-39-18-16-14-12-10-8-6-4-2/h23-24,26-27,57-59,61-64,66-67,69-71H,3-22,25,28-56H2,1-2H3,(H,65,68)/b24-23-,27-26-.

What are the key properties of (21Z,24Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]octatriaconta-21,24-dienamide?

(21Z,24Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]octatriaconta-21,24-dienamide has a molecular weight of 1034.69 g/mol, XLogP of 16.53, 56 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (21Z,24Z)-N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]octatriaconta-21,24-dienamide is sourced from PubChem (CID 138268105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).