N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tricos-14-enamide

C47H89NO8 — CID 163112315

About N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tricos-14-enamide

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tricos-14-enamide (PubChem CID 163112315) has the molecular formula C47H89NO8 and a molecular weight of 796.23 g/mol. Its IUPAC name is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tricos-14-enamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tricos-14-enamide
• PubChem CID: 163112315
• Molecular Formula: C47H89NO8
• Molecular Weight: 796.23 g/mol
• Exact Mass: 795.66
• IUPAC Name: N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tricos-14-enamide
• SMILES: CCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC
• InChI: InChI=1S/C47H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-43(51)48-40(39-55-47-46(54)45(53)44(52)42(38-49)56-47)41(50)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h17-18,34,36,40-42,44-47,49-50,52-54H,3-16,19-33,35,37-39H2,1-2H3,(H,48,51)
• InChIKey: PNIHUJNGRKDSAC-UHFFFAOYSA-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-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tricos-14-enamide?

The IUPAC name of N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tricos-14-enamide (CID 163112315) is N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tricos-14-enamide.

What is the SMILES notation for N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tricos-14-enamide?

The canonical SMILES for N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tricos-14-enamide is CCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC.

What is the InChIKey of N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tricos-14-enamide?

The InChIKey is PNIHUJNGRKDSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H89NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-37-43(51)48-40(39-55-47-46(54)45(53)44(52)42(38-49)56-47)41(50)36-34-32-30-28-26-24-16-14-12-10-8-6-4-2/h17-18,34,36,40-42,44-47,49-50,52-54H,3-16,19-33,35,37-39H2,1-2H3,(H,48,51).

What are the key properties of N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tricos-14-enamide?

N-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tricos-14-enamide 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-[3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]tricos-14-enamide is sourced from PubChem (CID 163112315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).