(15Z,18Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosa-15,18-dienamide

C48H91NO9 — CID 176825413

About (15Z,18Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosa-15,18-dienamide

(15Z,18Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosa-15,18-dienamide (PubChem CID 176825413) has the molecular formula C48H91NO9 and a molecular weight of 826.25 g/mol. Its IUPAC name is (15Z,18Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosa-15,18-dienamide.

Molecular Properties

• Compound Name: (15Z,18Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosa-15,18-dienamide
• PubChem CID: 176825413
• Molecular Formula: C48H91NO9
• Molecular Weight: 826.25 g/mol
• Exact Mass: 825.67
• IUPAC Name: (15Z,18Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosa-15,18-dienamide
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C48H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(52)49-40(39-57-48-47(56)46(55)45(54)42(38-50)58-48)44(53)41(51)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h11,13,17-18,40-42,44-48,50-51,53-56H,3-10,12,14-16,19-39H2,1-2H3,(H,49,52)/b13-11-,18-17-/t40-,41+,42?,44-,45?,46?,47?,48?/m0/s1
• InChIKey: RPEJKZPSJKLDOV-DUFPLZMUSA-N
• XLogP: 9.25
• TPSA: 168.94 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 40
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	826.25
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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 (15Z,18Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosa-15,18-dienamide?

The IUPAC name of (15Z,18Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosa-15,18-dienamide (CID 176825413) is (15Z,18Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosa-15,18-dienamide.

What is the SMILES notation for (15Z,18Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosa-15,18-dienamide?

The canonical SMILES for (15Z,18Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosa-15,18-dienamide is CCCCC/C=C\C/C=C\CCCCCCCCCCCCCC(=O)N[C@@H](COC1OC(CO)C(O)C(O)C1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC.

What is the InChIKey of (15Z,18Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosa-15,18-dienamide?

The InChIKey is RPEJKZPSJKLDOV-DUFPLZMUSA-N. The full InChI is InChI=1S/C48H91NO9/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-27-29-31-33-35-37-43(52)49-40(39-57-48-47(56)46(55)45(54)42(38-50)58-48)44(53)41(51)36-34-32-30-28-26-16-14-12-10-8-6-4-2/h11,13,17-18,40-42,44-48,50-51,53-56H,3-10,12,14-16,19-39H2,1-2H3,(H,49,52)/b13-11-,18-17-/t40-,41+,42?,44-,45?,46?,47?,48?/m0/s1.

What are the key properties of (15Z,18Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosa-15,18-dienamide?

(15Z,18Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosa-15,18-dienamide has a molecular weight of 826.25 g/mol, XLogP of 9.25, 40 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (15Z,18Z)-N-[(2S,3S,4R)-3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadecan-2-yl]tetracosa-15,18-dienamide is sourced from PubChem (CID 176825413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).