N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxytriacontanamide

C54H103NO10 — CID 138128405

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

N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxytriacontanamide (PubChem CID 138128405) has the molecular formula C54H103NO10 and a molecular weight of 926.41 g/mol. Its IUPAC name is N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxytriacontanamide.

Molecular Properties

• Compound Name: N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxytriacontanamide
• PubChem CID: 138128405
• Molecular Formula: C54H103NO10
• Molecular Weight: 926.41 g/mol
• Exact Mass: 925.76
• IUPAC Name: N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxytriacontanamide
• SMILES: CCCCC/C=C/CC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C54H103NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-47(58)53(63)55-45(44-64-54-52(62)51(61)50(60)48(43-56)65-54)49(59)46(57)41-39-37-35-33-31-16-14-12-10-8-6-4-2/h12,14,33,35,45-52,54,56-62H,3-11,13,15-32,34,36-44H2,1-2H3,(H,55,63)/b14-12+,35-33+
• InChIKey: BNJVKJNPQNBWKI-INNWNMSJSA-N
• XLogP: 10.57
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 46
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.41
LogP ≤ 5	10.57
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 N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxytriacontanamide?

The IUPAC name of N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxytriacontanamide (CID 138128405) is N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxytriacontanamide.

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

The canonical SMILES for N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxytriacontanamide is CCCCC/C=C/CC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxytriacontanamide?

The InChIKey is BNJVKJNPQNBWKI-INNWNMSJSA-N. The full InChI is InChI=1S/C54H103NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-47(58)53(63)55-45(44-64-54-52(62)51(61)50(60)48(43-56)65-54)49(59)46(57)41-39-37-35-33-31-16-14-12-10-8-6-4-2/h12,14,33,35,45-52,54,56-62H,3-11,13,15-32,34,36-44H2,1-2H3,(H,55,63)/b14-12+,35-33+.

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

N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxytriacontanamide has a molecular weight of 926.41 g/mol, XLogP of 10.57, 46 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadeca-8,12-dien-2-yl]-2-hydroxytriacontanamide is sourced from PubChem (CID 138128405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).