(11Z,14Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxyicosa-11,14-dienamide

C55H101NO10 — CID 138304261

About (11Z,14Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxyicosa-11,14-dienamide

(11Z,14Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxyicosa-11,14-dienamide (PubChem CID 138304261) has the molecular formula C55H101NO10 and a molecular weight of 936.41 g/mol. Its IUPAC name is (11Z,14Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxyicosa-11,14-dienamide.

Molecular Properties

• Compound Name: (11Z,14Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxyicosa-11,14-dienamide
• PubChem CID: 138304261
• Molecular Formula: C55H101NO10
• Molecular Weight: 936.41 g/mol
• Exact Mass: 935.74
• IUPAC Name: (11Z,14Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxyicosa-11,14-dienamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H101NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-30-32-34-36-38-40-42-47(58)50(60)46(45-65-55-53(63)52(62)51(61)49(44-57)66-55)56-54(64)48(59)43-41-39-37-35-33-31-28-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,27,29,34,36,46-53,55,57-63H,3-11,13,15-17,19,21-26,28,30-33,35,37-45H2,1-2H3,(H,56,64)/b14-12-,20-18-,29-27+,36-34+
• InChIKey: YGCWZDARAMCUNG-JINYBNLRSA-N
• XLogP: 10.51
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 45
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.41
LogP ≤ 5	10.51
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 (11Z,14Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxyicosa-11,14-dienamide?

The IUPAC name of (11Z,14Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxyicosa-11,14-dienamide (CID 138304261) is (11Z,14Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxyicosa-11,14-dienamide.

What is the SMILES notation for (11Z,14Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxyicosa-11,14-dienamide?

The canonical SMILES for (11Z,14Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxyicosa-11,14-dienamide is CCCCC/C=C\C/C=C\CCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of (11Z,14Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxyicosa-11,14-dienamide?

The InChIKey is YGCWZDARAMCUNG-JINYBNLRSA-N. The full InChI is InChI=1S/C55H101NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-29-30-32-34-36-38-40-42-47(58)50(60)46(45-65-55-53(63)52(62)51(61)49(44-57)66-55)56-54(64)48(59)43-41-39-37-35-33-31-28-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,27,29,34,36,46-53,55,57-63H,3-11,13,15-17,19,21-26,28,30-33,35,37-45H2,1-2H3,(H,56,64)/b14-12-,20-18-,29-27+,36-34+.

What are the key properties of (11Z,14Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxyicosa-11,14-dienamide?

(11Z,14Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxyicosa-11,14-dienamide has a molecular weight of 936.41 g/mol, XLogP of 10.51, 45 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (11Z,14Z)-N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynonacosa-8,12-dien-2-yl]-2-hydroxyicosa-11,14-dienamide is sourced from PubChem (CID 138304261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).