(21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]dotetraconta-21,24-dienamide

C76H145NO8 — CID 138195856

About (21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]dotetraconta-21,24-dienamide

(21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]dotetraconta-21,24-dienamide (PubChem CID 138195856) has the molecular formula C76H145NO8 and a molecular weight of 1200.99 g/mol. Its IUPAC name is (21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]dotetraconta-21,24-dienamide.

Molecular Properties

• Compound Name: (21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]dotetraconta-21,24-dienamide
• PubChem CID: 138195856
• Molecular Formula: C76H145NO8
• Molecular Weight: 1200.99 g/mol
• Exact Mass: 1200.10
• IUPAC Name: (21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]dotetraconta-21,24-dienamide
• SMILES: CCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)/C=C/CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C76H145NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-72(80)77-69(68-84-76-75(83)74(82)73(81)71(67-78)85-76)70(79)65-63-61-59-57-55-53-51-49-47-45-43-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34-35,63,65,69-71,73-76,78-79,81-83H,3-30,33,36-62,64,66-68H2,1-2H3,(H,77,80)/b32-31-,35-34-,65-63+
• InChIKey: KOLKOBOFNHFZHJ-MAQQVPLMSA-N
• XLogP: 20.98
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 67
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1200.99
LogP ≤ 5	20.98
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-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]dotetraconta-21,24-dienamide?

The IUPAC name of (21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]dotetraconta-21,24-dienamide (CID 138195856) is (21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]dotetraconta-21,24-dienamide.

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

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

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

The InChIKey is KOLKOBOFNHFZHJ-MAQQVPLMSA-N. The full InChI is InChI=1S/C76H145NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-62-64-66-72(80)77-69(68-84-76-75(83)74(82)73(81)71(67-78)85-76)70(79)65-63-61-59-57-55-53-51-49-47-45-43-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,34-35,63,65,69-71,73-76,78-79,81-83H,3-30,33,36-62,64,66-68H2,1-2H3,(H,77,80)/b32-31-,35-34-,65-63+.

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

(21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]dotetraconta-21,24-dienamide has a molecular weight of 1200.99 g/mol, XLogP of 20.98, 67 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (21Z,24Z)-N-[(E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacos-4-en-2-yl]dotetraconta-21,24-dienamide is sourced from PubChem (CID 138195856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).