(13Z,16Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxyoctacosa-13,16-dienamide

C61H117NO10 — CID 138291513

About (13Z,16Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxyoctacosa-13,16-dienamide

(13Z,16Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxyoctacosa-13,16-dienamide (PubChem CID 138291513) has the molecular formula C61H117NO10 and a molecular weight of 1024.60 g/mol. Its IUPAC name is (13Z,16Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxyoctacosa-13,16-dienamide.

Molecular Properties

• Compound Name: (13Z,16Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxyoctacosa-13,16-dienamide
• PubChem CID: 138291513
• Molecular Formula: C61H117NO10
• Molecular Weight: 1024.60 g/mol
• Exact Mass: 1023.87
• IUPAC Name: (13Z,16Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxyoctacosa-13,16-dienamide
• SMILES: CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C61H117NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-49-54(65)60(70)62-52(51-71-61-59(69)58(68)57(67)55(50-63)72-61)56(66)53(64)48-46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,27,29,52-59,61,63-69H,3-22,24,26,28,30-51H2,1-2H3,(H,62,70)/b25-23-,29-27-
• InChIKey: WSXODPSWRMCJQV-GJLIXIQUSA-N
• XLogP: 13.30
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 53
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.60
LogP ≤ 5	13.30
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 (13Z,16Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxyoctacosa-13,16-dienamide?

The IUPAC name of (13Z,16Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxyoctacosa-13,16-dienamide (CID 138291513) is (13Z,16Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxyoctacosa-13,16-dienamide.

What is the SMILES notation for (13Z,16Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxyoctacosa-13,16-dienamide?

The canonical SMILES for (13Z,16Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxyoctacosa-13,16-dienamide is CCCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of (13Z,16Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxyoctacosa-13,16-dienamide?

The InChIKey is WSXODPSWRMCJQV-GJLIXIQUSA-N. The full InChI is InChI=1S/C61H117NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-29-31-33-35-37-39-41-43-45-47-49-54(65)60(70)62-52(51-71-61-59(69)58(68)57(67)55(50-63)72-61)56(66)53(64)48-46-44-42-40-38-36-34-32-30-28-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,27,29,52-59,61,63-69H,3-22,24,26,28,30-51H2,1-2H3,(H,62,70)/b25-23-,29-27-.

What are the key properties of (13Z,16Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxyoctacosa-13,16-dienamide?

(13Z,16Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxyoctacosa-13,16-dienamide has a molecular weight of 1024.60 g/mol, XLogP of 13.30, 53 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (13Z,16Z)-N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosan-2-yl]-2-hydroxyoctacosa-13,16-dienamide is sourced from PubChem (CID 138291513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).