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

C55H105NO10 — CID 138237667

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

N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-8,12-dien-2-yl]-2-hydroxyhexacosanamide (PubChem CID 138237667) has the molecular formula C55H105NO10 and a molecular weight of 940.44 g/mol. Its IUPAC name is N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-8,12-dien-2-yl]-2-hydroxyhexacosanamide.

Molecular Properties

• Compound Name: N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-8,12-dien-2-yl]-2-hydroxyhexacosanamide
• PubChem CID: 138237667
• Molecular Formula: C55H105NO10
• Molecular Weight: 940.44 g/mol
• Exact Mass: 939.77
• IUPAC Name: N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-8,12-dien-2-yl]-2-hydroxyhexacosanamide
• SMILES: CCCCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H105NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-43-48(59)54(64)56-46(45-65-55-53(63)52(62)51(61)49(44-57)66-55)50(60)47(58)42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h26,28,34,36,46-53,55,57-63H,3-25,27,29-33,35,37-45H2,1-2H3,(H,56,64)/b28-26+,36-34+
• InChIKey: POKVLEUHWZYMOD-QCVIXQMPSA-N
• XLogP: 10.96
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 47
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.44
LogP ≤ 5	10.96
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]oxytricosa-8,12-dien-2-yl]-2-hydroxyhexacosanamide?

The IUPAC name of N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-8,12-dien-2-yl]-2-hydroxyhexacosanamide (CID 138237667) is N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-8,12-dien-2-yl]-2-hydroxyhexacosanamide.

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

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

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

The InChIKey is POKVLEUHWZYMOD-QCVIXQMPSA-N. The full InChI is InChI=1S/C55H105NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-43-48(59)54(64)56-46(45-65-55-53(63)52(62)51(61)49(44-57)66-55)50(60)47(58)42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h26,28,34,36,46-53,55,57-63H,3-25,27,29-33,35,37-45H2,1-2H3,(H,56,64)/b28-26+,36-34+.

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

N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxytricosa-8,12-dien-2-yl]-2-hydroxyhexacosanamide has a molecular weight of 940.44 g/mol, XLogP of 10.96, 47 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]oxytricosa-8,12-dien-2-yl]-2-hydroxyhexacosanamide is sourced from PubChem (CID 138237667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).