N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tridecanamide

C47H89NO8 — CID 138149176

About N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tridecanamide

N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tridecanamide (PubChem CID 138149176) has the molecular formula C47H89NO8 and a molecular weight of 796.23 g/mol. Its IUPAC name is N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tridecanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tridecanamide
• PubChem CID: 138149176
• Molecular Formula: C47H89NO8
• Molecular Weight: 796.23 g/mol
• Exact Mass: 795.66
• IUPAC Name: N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tridecanamide
• SMILES: CCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C47H89NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-41(50)40(39-55-47-46(54)45(53)44(52)42(38-49)56-47)48-43(51)37-35-33-31-29-14-12-10-8-6-4-2/h27-28,34,36,40-42,44-47,49-50,52-54H,3-26,29-33,35,37-39H2,1-2H3,(H,48,51)/b28-27+,36-34+
• InChIKey: DZLDRPNNOMPEML-GWRCKUBUSA-N
• XLogP: 9.89
• TPSA: 148.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 39
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.23
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tridecanamide?

The IUPAC name of N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tridecanamide (CID 138149176) is N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tridecanamide.

What is the SMILES notation for N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tridecanamide?

The canonical SMILES for N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tridecanamide is CCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCC.

What is the InChIKey of N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tridecanamide?

The InChIKey is DZLDRPNNOMPEML-GWRCKUBUSA-N. The full InChI is InChI=1S/C47H89NO8/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-41(50)40(39-55-47-46(54)45(53)44(52)42(38-49)56-47)48-43(51)37-35-33-31-29-14-12-10-8-6-4-2/h27-28,34,36,40-42,44-47,49-50,52-54H,3-26,29-33,35,37-39H2,1-2H3,(H,48,51)/b28-27+,36-34+.

What are the key properties of N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tridecanamide?

N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tridecanamide has a molecular weight of 796.23 g/mol, XLogP of 9.89, 39 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctacosa-4,8-dien-2-yl]tridecanamide is sourced from PubChem (CID 138149176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).