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

C68H131NO10 — CID 138315722

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

(21Z,24Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosan-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide (PubChem CID 138315722) has the molecular formula C68H131NO10 and a molecular weight of 1122.79 g/mol. Its IUPAC name is (21Z,24Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosan-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide.

Molecular Properties

• Compound Name: (21Z,24Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosan-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide
• PubChem CID: 138315722
• Molecular Formula: C68H131NO10
• Molecular Weight: 1122.79 g/mol
• Exact Mass: 1121.98
• IUPAC Name: (21Z,24Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosan-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H131NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-61(72)67(77)69-59(58-78-68-66(76)65(75)64(74)62(57-70)79-68)63(73)60(71)55-53-51-49-47-45-43-41-39-37-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,27-28,59-66,68,70-76H,3-22,24,26,29-58H2,1-2H3,(H,69,77)/b25-23-,28-27-
• InChIKey: ZPWSEGPVEHFGJJ-DFQBUENJSA-N
• XLogP: 16.03
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 60
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1122.79
LogP ≤ 5	16.03
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]oxyhexacosan-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide?

The IUPAC name of (21Z,24Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosan-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide (CID 138315722) is (21Z,24Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosan-2-yl]-2-hydroxyhexatriaconta-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]oxyhexacosan-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide?

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

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

The InChIKey is ZPWSEGPVEHFGJJ-DFQBUENJSA-N. The full InChI is InChI=1S/C68H131NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-52-54-56-61(72)67(77)69-59(58-78-68-66(76)65(75)64(74)62(57-70)79-68)63(73)60(71)55-53-51-49-47-45-43-41-39-37-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,27-28,59-66,68,70-76H,3-22,24,26,29-58H2,1-2H3,(H,69,77)/b25-23-,28-27-.

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

(21Z,24Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacosan-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide has a molecular weight of 1122.79 g/mol, XLogP of 16.03, 60 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]oxyhexacosan-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide is sourced from PubChem (CID 138315722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).