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

C49H95NO10 — CID 138272790

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

N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-8-en-2-yl]-2-hydroxyheptadecanamide (PubChem CID 138272790) has the molecular formula C49H95NO10 and a molecular weight of 858.30 g/mol. Its IUPAC name is N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-8-en-2-yl]-2-hydroxyheptadecanamide.

Molecular Properties

• Compound Name: N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-8-en-2-yl]-2-hydroxyheptadecanamide
• PubChem CID: 138272790
• Molecular Formula: C49H95NO10
• Molecular Weight: 858.30 g/mol
• Exact Mass: 857.70
• IUPAC Name: N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-8-en-2-yl]-2-hydroxyheptadecanamide
• SMILES: CCCCCCCCCCCCCCCCC/C=C/CCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H95NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-41(52)44(54)40(39-59-49-47(57)46(56)45(55)43(38-51)60-49)50-48(58)42(53)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h28,30,40-47,49,51-57H,3-27,29,31-39H2,1-2H3,(H,50,58)/b30-28+
• InChIKey: UMNSIVNVERLDNF-SJCQXOIGSA-N
• XLogP: 8.84
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 42
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.30
LogP ≤ 5	8.84
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]oxyhexacos-8-en-2-yl]-2-hydroxyheptadecanamide?

The IUPAC name of N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-8-en-2-yl]-2-hydroxyheptadecanamide (CID 138272790) is N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-8-en-2-yl]-2-hydroxyheptadecanamide.

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

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

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

The InChIKey is UMNSIVNVERLDNF-SJCQXOIGSA-N. The full InChI is InChI=1S/C49H95NO10/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-26-28-30-32-34-36-41(52)44(54)40(39-59-49-47(57)46(56)45(55)43(38-51)60-49)50-48(58)42(53)37-35-33-31-29-27-24-16-14-12-10-8-6-4-2/h28,30,40-47,49,51-57H,3-27,29,31-39H2,1-2H3,(H,50,58)/b30-28+.

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

N-[(E)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexacos-8-en-2-yl]-2-hydroxyheptadecanamide has a molecular weight of 858.30 g/mol, XLogP of 8.84, 42 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]oxyhexacos-8-en-2-yl]-2-hydroxyheptadecanamide is sourced from PubChem (CID 138272790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).