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

C52H99NO10 — CID 138282537

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

N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxynonadecanamide (PubChem CID 138282537) has the molecular formula C52H99NO10 and a molecular weight of 898.36 g/mol. Its IUPAC name is N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxynonadecanamide.

Molecular Properties

• Compound Name: N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxynonadecanamide
• PubChem CID: 138282537
• Molecular Formula: C52H99NO10
• Molecular Weight: 898.36 g/mol
• Exact Mass: 897.73
• IUPAC Name: N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxynonadecanamide
• SMILES: CCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C52H99NO10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-44(55)47(57)43(42-62-52-50(60)49(59)48(58)46(41-54)63-52)53-51(61)45(56)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h24,26,31,33,43-50,52,54-60H,3-23,25,27-30,32,34-42H2,1-2H3,(H,53,61)/b26-24+,33-31+
• InChIKey: VQUQASUMCDJWSN-GZBXVASVSA-N
• XLogP: 9.79
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 44
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.36
LogP ≤ 5	9.79
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]oxyheptacosa-8,12-dien-2-yl]-2-hydroxynonadecanamide?

The IUPAC name of N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxynonadecanamide (CID 138282537) is N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxynonadecanamide.

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

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

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

The InChIKey is VQUQASUMCDJWSN-GZBXVASVSA-N. The full InChI is InChI=1S/C52H99NO10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-27-29-31-33-35-37-39-44(55)47(57)43(42-62-52-50(60)49(59)48(58)46(41-54)63-52)53-51(61)45(56)40-38-36-34-32-30-28-25-18-16-14-12-10-8-6-4-2/h24,26,31,33,43-50,52,54-60H,3-23,25,27-30,32,34-42H2,1-2H3,(H,53,61)/b26-24+,33-31+.

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

N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptacosa-8,12-dien-2-yl]-2-hydroxynonadecanamide has a molecular weight of 898.36 g/mol, XLogP of 9.79, 44 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]oxyheptacosa-8,12-dien-2-yl]-2-hydroxynonadecanamide is sourced from PubChem (CID 138282537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).