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

C77H149NO10 — CID 164504219

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

N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-8,12-dien-2-yl]-2-hydroxypentatriacontanamide (PubChem CID 164504219) has the molecular formula C77H149NO10 and a molecular weight of 1249.04 g/mol. Its IUPAC name is N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-8,12-dien-2-yl]-2-hydroxypentatriacontanamide.

Molecular Properties

• Compound Name: N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-8,12-dien-2-yl]-2-hydroxypentatriacontanamide
• PubChem CID: 164504219
• Molecular Formula: C77H149NO10
• Molecular Weight: 1249.04 g/mol
• Exact Mass: 1248.12
• IUPAC Name: N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-8,12-dien-2-yl]-2-hydroxypentatriacontanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C77H149NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-70(81)76(86)78-68(67-87-77-75(85)74(84)73(83)71(66-79)88-77)72(82)69(80)64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h48,50,56,58,68-75,77,79-85H,3-47,49,51-55,57,59-67H2,1-2H3,(H,78,86)/b50-48+,58-56+
• InChIKey: ZNPJTIFDDKKDFW-NNBZGGJCSA-N
• XLogP: 19.54
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 69
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1249.04
LogP ≤ 5	19.54
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]oxyhexatriaconta-8,12-dien-2-yl]-2-hydroxypentatriacontanamide?

The IUPAC name of N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-8,12-dien-2-yl]-2-hydroxypentatriacontanamide (CID 164504219) is N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-8,12-dien-2-yl]-2-hydroxypentatriacontanamide.

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

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

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

The InChIKey is ZNPJTIFDDKKDFW-NNBZGGJCSA-N. The full InChI is InChI=1S/C77H149NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-63-65-70(81)76(86)78-68(67-87-77-75(85)74(84)73(83)71(66-79)88-77)72(82)69(80)64-62-60-58-56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h48,50,56,58,68-75,77,79-85H,3-47,49,51-55,57,59-67H2,1-2H3,(H,78,86)/b50-48+,58-56+.

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

N-[(8E,12E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-8,12-dien-2-yl]-2-hydroxypentatriacontanamide has a molecular weight of 1249.04 g/mol, XLogP of 19.54, 69 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]oxyhexatriaconta-8,12-dien-2-yl]-2-hydroxypentatriacontanamide is sourced from PubChem (CID 164504219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).