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

C73H137NO18 — CID 165231028

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

N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentatriaconta-4,8-dien-2-yl]icosanamide (PubChem CID 165231028) has the molecular formula C73H137NO18 and a molecular weight of 1316.89 g/mol. Its IUPAC name is N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentatriaconta-4,8-dien-2-yl]icosanamide.

Molecular Properties

• Compound Name: N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentatriaconta-4,8-dien-2-yl]icosanamide
• PubChem CID: 165231028
• Molecular Formula: C73H137NO18
• Molecular Weight: 1316.89 g/mol
• Exact Mass: 1315.98
• IUPAC Name: N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentatriaconta-4,8-dien-2-yl]icosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C73H137NO18/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-35-36-38-40-42-44-46-48-50-57(78)56(74-61(79)51-49-47-45-43-41-39-37-34-20-18-16-14-12-10-8-6-4-2)55-87-71-67(85)64(82)69(59(53-76)89-71)92-73-68(86)65(83)70(60(54-77)90-73)91-72-66(84)63(81)62(80)58(52-75)88-72/h40,42,48,50,56-60,62-73,75-78,80-86H,3-39,41,43-47,49,51-55H2,1-2H3,(H,74,79)/b42-40+,50-48+
• InChIKey: ISPRICFNGOVAFT-JGIQRELWSA-N
• XLogP: 11.00
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 59
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1316.89
LogP ≤ 5	11.00
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

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

The IUPAC name of N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentatriaconta-4,8-dien-2-yl]icosanamide (CID 165231028) is N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentatriaconta-4,8-dien-2-yl]icosanamide.

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

The canonical SMILES for N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentatriaconta-4,8-dien-2-yl]icosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCC/C=C/CC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC.

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

The InChIKey is ISPRICFNGOVAFT-JGIQRELWSA-N. The full InChI is InChI=1S/C73H137NO18/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-35-36-38-40-42-44-46-48-50-57(78)56(74-61(79)51-49-47-45-43-41-39-37-34-20-18-16-14-12-10-8-6-4-2)55-87-71-67(85)64(82)69(59(53-76)89-71)92-73-68(86)65(83)70(60(54-77)90-73)91-72-66(84)63(81)62(80)58(52-75)88-72/h40,42,48,50,56-60,62-73,75-78,80-86H,3-39,41,43-47,49,51-55H2,1-2H3,(H,74,79)/b42-40+,50-48+.

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

N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentatriaconta-4,8-dien-2-yl]icosanamide has a molecular weight of 1316.89 g/mol, XLogP of 11.00, 59 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4E,8E)-1-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxypentatriaconta-4,8-dien-2-yl]icosanamide is sourced from PubChem (CID 165231028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).