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

C68H129NO13 — CID 165181401

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-hydroxyoctatriaconta-4,8-dien-2-yl]octadecanamide

N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctatriaconta-4,8-dien-2-yl]octadecanamide (PubChem CID 165181401) has the molecular formula C68H129NO13 and a molecular weight of 1168.77 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-hydroxyoctatriaconta-4,8-dien-2-yl]octadecanamide.

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-hydroxyoctatriaconta-4,8-dien-2-yl]octadecanamide
• PubChem CID: 165181401
• Molecular Formula: C68H129NO13
• Molecular Weight: 1168.77 g/mol
• Exact Mass: 1167.95
• 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-hydroxyoctatriaconta-4,8-dien-2-yl]octadecanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H129NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-47-49-51-57(72)56(69-60(73)52-50-48-46-44-42-40-37-18-16-14-12-10-8-6-4-2)55-79-67-65(78)63(76)66(59(54-71)81-67)82-68-64(77)62(75)61(74)58(53-70)80-68/h41,43,49,51,56-59,61-68,70-72,74-78H,3-40,42,44-48,50,52-55H2,1-2H3,(H,69,73)/b43-41+,51-49+
• InChIKey: ACQCWGSIGXFBSP-LDYGHFJOSA-N
• XLogP: 13.57
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 57
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1168.77
LogP ≤ 5	13.57
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-hydroxyoctatriaconta-4,8-dien-2-yl]octadecanamide?

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-hydroxyoctatriaconta-4,8-dien-2-yl]octadecanamide (CID 165181401) 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-hydroxyoctatriaconta-4,8-dien-2-yl]octadecanamide.

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-hydroxyoctatriaconta-4,8-dien-2-yl]octadecanamide?

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-hydroxyoctatriaconta-4,8-dien-2-yl]octadecanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC.

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-hydroxyoctatriaconta-4,8-dien-2-yl]octadecanamide?

The InChIKey is ACQCWGSIGXFBSP-LDYGHFJOSA-N. The full InChI is InChI=1S/C68H129NO13/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-45-47-49-51-57(72)56(69-60(73)52-50-48-46-44-42-40-37-18-16-14-12-10-8-6-4-2)55-79-67-65(78)63(76)66(59(54-71)81-67)82-68-64(77)62(75)61(74)58(53-70)80-68/h41,43,49,51,56-59,61-68,70-72,74-78H,3-40,42,44-48,50,52-55H2,1-2H3,(H,69,73)/b43-41+,51-49+.

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-hydroxyoctatriaconta-4,8-dien-2-yl]octadecanamide?

N-[(4E,8E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctatriaconta-4,8-dien-2-yl]octadecanamide has a molecular weight of 1168.77 g/mol, XLogP of 13.57, 57 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-hydroxyoctatriaconta-4,8-dien-2-yl]octadecanamide is sourced from PubChem (CID 165181401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).