(21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide

C61H115NO10 — CID 138235267

About (21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide

(21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide (PubChem CID 138235267) has the molecular formula C61H115NO10 and a molecular weight of 1022.59 g/mol. Its IUPAC name is (21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide.

Molecular Properties

• Compound Name: (21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide
• PubChem CID: 138235267
• Molecular Formula: C61H115NO10
• Molecular Weight: 1022.59 g/mol
• Exact Mass: 1021.85
• IUPAC Name: (21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide
• SMILES: CCCCCCCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C61H115NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-54(65)60(70)62-52(51-71-61-59(69)58(68)57(67)55(50-63)72-61)56(66)53(64)48-46-44-42-40-38-36-16-14-12-10-8-6-4-2/h20-21,23-24,40,42,52-59,61,63-69H,3-19,22,25-39,41,43-51H2,1-2H3,(H,62,70)/b21-20-,24-23-,42-40+
• InChIKey: PHELIXUPESKHDJ-NPMNYEQTSA-N
• XLogP: 13.07
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 52
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.59
LogP ≤ 5	13.07
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-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide?

The IUPAC name of (21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide (CID 138235267) is (21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide.

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

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

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

The InChIKey is PHELIXUPESKHDJ-NPMNYEQTSA-N. The full InChI is InChI=1S/C61H115NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-49-54(65)60(70)62-52(51-71-61-59(69)58(68)57(67)55(50-63)72-61)56(66)53(64)48-46-44-42-40-38-36-16-14-12-10-8-6-4-2/h20-21,23-24,40,42,52-59,61,63-69H,3-19,22,25-39,41,43-51H2,1-2H3,(H,62,70)/b21-20-,24-23-,42-40+.

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

(21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide has a molecular weight of 1022.59 g/mol, XLogP of 13.07, 52 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (21Z,24Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonadec-8-en-2-yl]-2-hydroxyhexatriaconta-21,24-dienamide is sourced from PubChem (CID 138235267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).