N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyhexatriacontanamide

C59H115NO10 — CID 138273711

About N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyhexatriacontanamide

N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyhexatriacontanamide (PubChem CID 138273711) has the molecular formula C59H115NO10 and a molecular weight of 998.57 g/mol. Its IUPAC name is N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyhexatriacontanamide.

Molecular Properties

• Compound Name: N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyhexatriacontanamide
• PubChem CID: 138273711
• Molecular Formula: C59H115NO10
• Molecular Weight: 998.57 g/mol
• Exact Mass: 997.85
• IUPAC Name: N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyhexatriacontanamide
• SMILES: CCCCCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C59H115NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-52(63)58(68)60-50(49-69-59-57(67)56(66)55(65)53(48-61)70-59)54(64)51(62)46-44-42-40-38-36-14-12-10-8-6-4-2/h38,40,50-57,59,61-67H,3-37,39,41-49H2,1-2H3,(H,60,68)/b40-38+
• InChIKey: UPKPKTBFOPFIJT-OGSMZCTISA-N
• XLogP: 12.74
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 52
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.57
LogP ≤ 5	12.74
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-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyhexatriacontanamide?

The IUPAC name of N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyhexatriacontanamide (CID 138273711) is N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyhexatriacontanamide.

What is the SMILES notation for N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyhexatriacontanamide?

The canonical SMILES for N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyhexatriacontanamide is CCCCCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyhexatriacontanamide?

The InChIKey is UPKPKTBFOPFIJT-OGSMZCTISA-N. The full InChI is InChI=1S/C59H115NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-37-39-41-43-45-47-52(63)58(68)60-50(49-69-59-57(67)56(66)55(65)53(48-61)70-59)54(64)51(62)46-44-42-40-38-36-14-12-10-8-6-4-2/h38,40,50-57,59,61-67H,3-37,39,41-49H2,1-2H3,(H,60,68)/b40-38+.

What are the key properties of N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyhexatriacontanamide?

N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyhexatriacontanamide has a molecular weight of 998.57 g/mol, XLogP of 12.74, 52 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptadec-8-en-2-yl]-2-hydroxyhexatriacontanamide is sourced from PubChem (CID 138273711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).