(13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide

C52H95NO10 — CID 138245230

About (13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide

(13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide (PubChem CID 138245230) has the molecular formula C52H95NO10 and a molecular weight of 894.33 g/mol. Its IUPAC name is (13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide.

Molecular Properties

• Compound Name: (13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide
• PubChem CID: 138245230
• Molecular Formula: C52H95NO10
• Molecular Weight: 894.33 g/mol
• Exact Mass: 893.70
• IUPAC Name: (13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide
• SMILES: CCCCC/C=C/CC/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/C52H95NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-45(56)51(61)53-43(42-62-52-50(60)49(59)48(58)46(41-54)63-52)47(57)44(55)39-37-35-33-31-29-16-14-12-10-8-6-4-2/h12,14,20-21,23-24,31,33,43-50,52,54-60H,3-11,13,15-19,22,25-30,32,34-42H2,1-2H3,(H,53,61)/b14-12+,21-20-,24-23-,33-31+
• InChIKey: QLUKRLKHAIQBLU-ZRNUYUKRSA-N
• XLogP: 9.34
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 42
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	894.33
LogP ≤ 5	9.34
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-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide?

The IUPAC name of (13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide (CID 138245230) is (13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide.

What is the SMILES notation for (13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide?

The canonical SMILES for (13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide is CCCCC/C=C/CC/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-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide?

The InChIKey is QLUKRLKHAIQBLU-ZRNUYUKRSA-N. The full InChI is InChI=1S/C52H95NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-40-45(56)51(61)53-43(42-62-52-50(60)49(59)48(58)46(41-54)63-52)47(57)44(55)39-37-35-33-31-29-16-14-12-10-8-6-4-2/h12,14,20-21,23-24,31,33,43-50,52,54-60H,3-11,13,15-19,22,25-30,32,34-42H2,1-2H3,(H,53,61)/b14-12+,21-20-,24-23-,33-31+.

What are the key properties of (13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide?

(13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide has a molecular weight of 894.33 g/mol, XLogP of 9.34, 42 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (13Z,16Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxyoctacosa-13,16-dienamide is sourced from PubChem (CID 138245230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).