(13Z,16Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyoctacosa-13,16-dienamide

C51H95NO10 — CID 138210669

About (13Z,16Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyoctacosa-13,16-dienamide

(13Z,16Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyoctacosa-13,16-dienamide (PubChem CID 138210669) has the molecular formula C51H95NO10 and a molecular weight of 882.32 g/mol. Its IUPAC name is (13Z,16Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyoctacosa-13,16-dienamide.

Molecular Properties

• Compound Name: (13Z,16Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyoctacosa-13,16-dienamide
• PubChem CID: 138210669
• Molecular Formula: C51H95NO10
• Molecular Weight: 882.32 g/mol
• Exact Mass: 881.70
• IUPAC Name: (13Z,16Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyoctacosa-13,16-dienamide
• SMILES: CCCCCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC
• InChI: InChI=1S/C51H95NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-44(55)50(60)52-42(41-61-51-49(59)48(58)47(57)45(40-53)62-51)46(56)43(54)38-36-34-32-30-28-14-12-10-8-6-4-2/h19-20,22-23,30,32,42-49,51,53-59H,3-18,21,24-29,31,33-41H2,1-2H3,(H,52,60)/b20-19-,23-22-,32-30+
• InChIKey: MINKIMMPUHJHIF-IVVFLAMNSA-N
• XLogP: 9.17
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 42
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.32
LogP ≤ 5	9.17
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-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyoctacosa-13,16-dienamide?

The IUPAC name of (13Z,16Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyoctacosa-13,16-dienamide (CID 138210669) is (13Z,16Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyoctacosa-13,16-dienamide.

What is the SMILES notation for (13Z,16Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyoctacosa-13,16-dienamide?

The canonical SMILES for (13Z,16Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyoctacosa-13,16-dienamide is CCCCCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCC/C=C\C/C=C\CCCCCCCCCCC.

What is the InChIKey of (13Z,16Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyoctacosa-13,16-dienamide?

The InChIKey is MINKIMMPUHJHIF-IVVFLAMNSA-N. The full InChI is InChI=1S/C51H95NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-44(55)50(60)52-42(41-61-51-49(59)48(58)47(57)45(40-53)62-51)46(56)43(54)38-36-34-32-30-28-14-12-10-8-6-4-2/h19-20,22-23,30,32,42-49,51,53-59H,3-18,21,24-29,31,33-41H2,1-2H3,(H,52,60)/b20-19-,23-22-,32-30+.

What are the key properties of (13Z,16Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyoctacosa-13,16-dienamide?

(13Z,16Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyoctacosa-13,16-dienamide has a molecular weight of 882.32 g/mol, XLogP of 9.17, 42 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (13Z,16Z)-N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyoctacosa-13,16-dienamide is sourced from PubChem (CID 138210669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).