N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexatriaconta-4,8-dien-2-yl]nonadecanamide

C67H127NO13 — CID 165181217

About N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexatriaconta-4,8-dien-2-yl]nonadecanamide

N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexatriaconta-4,8-dien-2-yl]nonadecanamide (PubChem CID 165181217) has the molecular formula C67H127NO13 and a molecular weight of 1154.75 g/mol. Its IUPAC name is N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexatriaconta-4,8-dien-2-yl]nonadecanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexatriaconta-4,8-dien-2-yl]nonadecanamide
• PubChem CID: 165181217
• Molecular Formula: C67H127NO13
• Molecular Weight: 1154.75 g/mol
• Exact Mass: 1153.93
• IUPAC Name: N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexatriaconta-4,8-dien-2-yl]nonadecanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C67H127NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-56(71)55(68-59(72)51-49-47-45-43-41-39-37-20-18-16-14-12-10-8-6-4-2)54-78-66-64(77)62(75)65(58(53-70)80-66)81-67-63(76)61(74)60(73)57(52-69)79-67/h40,42,48,50,55-58,60-67,69-71,73-77H,3-39,41,43-47,49,51-54H2,1-2H3,(H,68,72)/b42-40+,50-48+
• InChIKey: ABZLFAIPGKLZHA-JGIQRELWSA-N
• XLogP: 13.18
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 56
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1154.75
LogP ≤ 5	13.18
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexatriaconta-4,8-dien-2-yl]nonadecanamide?

The IUPAC name of N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexatriaconta-4,8-dien-2-yl]nonadecanamide (CID 165181217) is N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexatriaconta-4,8-dien-2-yl]nonadecanamide.

What is the SMILES notation for N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexatriaconta-4,8-dien-2-yl]nonadecanamide?

The canonical SMILES for N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexatriaconta-4,8-dien-2-yl]nonadecanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexatriaconta-4,8-dien-2-yl]nonadecanamide?

The InChIKey is ABZLFAIPGKLZHA-JGIQRELWSA-N. The full InChI is InChI=1S/C67H127NO13/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-56(71)55(68-59(72)51-49-47-45-43-41-39-37-20-18-16-14-12-10-8-6-4-2)54-78-66-64(77)62(75)65(58(53-70)80-66)81-67-63(76)61(74)60(73)57(52-69)79-67/h40,42,48,50,55-58,60-67,69-71,73-77H,3-39,41,43-47,49,51-54H2,1-2H3,(H,68,72)/b42-40+,50-48+.

What are the key properties of N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexatriaconta-4,8-dien-2-yl]nonadecanamide?

N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexatriaconta-4,8-dien-2-yl]nonadecanamide has a molecular weight of 1154.75 g/mol, XLogP of 13.18, 56 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyhexatriaconta-4,8-dien-2-yl]nonadecanamide is sourced from PubChem (CID 165181217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).