(21Z,24Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxydotetraconta-21,24-dienamide

C72H139NO10 — CID 138314736

About (21Z,24Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxydotetraconta-21,24-dienamide

(21Z,24Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxydotetraconta-21,24-dienamide (PubChem CID 138314736) has the molecular formula C72H139NO10 and a molecular weight of 1178.90 g/mol. Its IUPAC name is (21Z,24Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxydotetraconta-21,24-dienamide.

Molecular Properties

• Compound Name: (21Z,24Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxydotetraconta-21,24-dienamide
• PubChem CID: 138314736
• Molecular Formula: C72H139NO10
• Molecular Weight: 1178.90 g/mol
• Exact Mass: 1178.04
• IUPAC Name: (21Z,24Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxydotetraconta-21,24-dienamide
• SMILES: CCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C72H139NO10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-65(76)71(81)73-63(62-82-72-70(80)69(79)68(78)66(61-74)83-72)67(77)64(75)59-57-55-53-51-49-47-45-43-22-20-18-16-14-12-10-8-6-4-2/h29-30,32-33,63-70,72,74-80H,3-28,31,34-62H2,1-2H3,(H,73,81)/b30-29-,33-32-
• InChIKey: ZMYYQGACZVAWRX-QBOGHSRHSA-N
• XLogP: 17.59
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 64
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1178.90
LogP ≤ 5	17.59
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-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxydotetraconta-21,24-dienamide?

The IUPAC name of (21Z,24Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxydotetraconta-21,24-dienamide (CID 138314736) is (21Z,24Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxydotetraconta-21,24-dienamide.

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

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

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

The InChIKey is ZMYYQGACZVAWRX-QBOGHSRHSA-N. The full InChI is InChI=1S/C72H139NO10/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-54-56-58-60-65(76)71(81)73-63(62-82-72-70(80)69(79)68(78)66(61-74)83-72)67(77)64(75)59-57-55-53-51-49-47-45-43-22-20-18-16-14-12-10-8-6-4-2/h29-30,32-33,63-70,72,74-80H,3-28,31,34-62H2,1-2H3,(H,73,81)/b30-29-,33-32-.

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

(21Z,24Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxydotetraconta-21,24-dienamide has a molecular weight of 1178.90 g/mol, XLogP of 17.59, 64 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (21Z,24Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytetracosan-2-yl]-2-hydroxydotetraconta-21,24-dienamide is sourced from PubChem (CID 138314736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).