(21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyoctatriaconta-21,24-dienamide

C68H127NO10 — CID 138210405

About (21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyoctatriaconta-21,24-dienamide

(21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyoctatriaconta-21,24-dienamide (PubChem CID 138210405) has the molecular formula C68H127NO10 and a molecular weight of 1118.76 g/mol. Its IUPAC name is (21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyoctatriaconta-21,24-dienamide.

Molecular Properties

• Compound Name: (21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyoctatriaconta-21,24-dienamide
• PubChem CID: 138210405
• Molecular Formula: C68H127NO10
• Molecular Weight: 1118.76 g/mol
• Exact Mass: 1117.95
• IUPAC Name: (21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyoctatriaconta-21,24-dienamide
• SMILES: CCCCCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCC
• InChI: InChI=1S/C68H127NO10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-61(72)67(77)69-59(58-78-68-66(76)65(75)64(74)62(57-70)79-68)63(73)60(71)55-53-51-49-47-45-43-41-39-22-20-18-16-14-12-10-8-6-4-2/h25-26,28-29,39,41,47,49,59-66,68,70-76H,3-24,27,30-38,40,42-46,48,50-58H2,1-2H3,(H,69,77)/b26-25-,29-28-,41-39+,49-47+
• InChIKey: MHRAYJQEEWEBLJ-DWIKUUBESA-N
• XLogP: 15.58
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 58
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1118.76
LogP ≤ 5	15.58
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

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-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyoctatriaconta-21,24-dienamide?

The IUPAC name of (21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyoctatriaconta-21,24-dienamide (CID 138210405) is (21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyoctatriaconta-21,24-dienamide.

What is the SMILES notation for (21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyoctatriaconta-21,24-dienamide?

The canonical SMILES for (21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyoctatriaconta-21,24-dienamide is CCCCCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCC.

What is the InChIKey of (21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyoctatriaconta-21,24-dienamide?

The InChIKey is MHRAYJQEEWEBLJ-DWIKUUBESA-N. The full InChI is InChI=1S/C68H127NO10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-56-61(72)67(77)69-59(58-78-68-66(76)65(75)64(74)62(57-70)79-68)63(73)60(71)55-53-51-49-47-45-43-41-39-22-20-18-16-14-12-10-8-6-4-2/h25-26,28-29,39,41,47,49,59-66,68,70-76H,3-24,27,30-38,40,42-46,48,50-58H2,1-2H3,(H,69,77)/b26-25-,29-28-,41-39+,49-47+.

What are the key properties of (21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyoctatriaconta-21,24-dienamide?

(21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyoctatriaconta-21,24-dienamide has a molecular weight of 1118.76 g/mol, XLogP of 15.58, 58 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (21Z,24Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosa-8,12-dien-2-yl]-2-hydroxyoctatriaconta-21,24-dienamide is sourced from PubChem (CID 138210405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).