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-hydroxyhexacosa-4,8-dien-2-yl]heptatriacontanamide

C81H153NO18 — CID 165281486

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-hydroxyhexacosa-4,8-dien-2-yl]heptatriacontanamide

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-hydroxyhexacosa-4,8-dien-2-yl]heptatriacontanamide (PubChem CID 165281486) has the molecular formula C81H153NO18 and a molecular weight of 1429.10 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-hydroxyhexacosa-4,8-dien-2-yl]heptatriacontanamide.

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-hydroxyhexacosa-4,8-dien-2-yl]heptatriacontanamide
• PubChem CID: 165281486
• Molecular Formula: C81H153NO18
• Molecular Weight: 1429.10 g/mol
• Exact Mass: 1428.11
• 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-hydroxyhexacosa-4,8-dien-2-yl]heptatriacontanamide
• SMILES: CCCCCCCCCCCCCCCCC/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)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C81H153NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-57-59-69(87)82-64(65(86)58-56-54-52-50-48-46-44-42-40-38-24-22-20-18-16-14-12-10-8-6-4-2)63-95-79-75(93)72(90)77(67(61-84)97-79)100-81-76(94)73(91)78(68(62-85)98-81)99-80-74(92)71(89)70(88)66(60-83)96-80/h48,50,56,58,64-68,70-81,83-86,88-94H,3-47,49,51-55,57,59-63H2,1-2H3,(H,82,87)/b50-48+,58-56+
• InChIKey: QKTBXFBSEMOLNB-NNBZGGJCSA-N
• XLogP: 14.12
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 67
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1429.10
LogP ≤ 5	14.12
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-hydroxyhexacosa-4,8-dien-2-yl]heptatriacontanamide?

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-hydroxyhexacosa-4,8-dien-2-yl]heptatriacontanamide (CID 165281486) 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-hydroxyhexacosa-4,8-dien-2-yl]heptatriacontanamide.

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-hydroxyhexacosa-4,8-dien-2-yl]heptatriacontanamide?

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-hydroxyhexacosa-4,8-dien-2-yl]heptatriacontanamide is CCCCCCCCCCCCCCCCC/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)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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-hydroxyhexacosa-4,8-dien-2-yl]heptatriacontanamide?

The InChIKey is QKTBXFBSEMOLNB-NNBZGGJCSA-N. The full InChI is InChI=1S/C81H153NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-57-59-69(87)82-64(65(86)58-56-54-52-50-48-46-44-42-40-38-24-22-20-18-16-14-12-10-8-6-4-2)63-95-79-75(93)72(90)77(67(61-84)97-79)100-81-76(94)73(91)78(68(62-85)98-81)99-80-74(92)71(89)70(88)66(60-83)96-80/h48,50,56,58,64-68,70-81,83-86,88-94H,3-47,49,51-55,57,59-63H2,1-2H3,(H,82,87)/b50-48+,58-56+.

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-hydroxyhexacosa-4,8-dien-2-yl]heptatriacontanamide?

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-hydroxyhexacosa-4,8-dien-2-yl]heptatriacontanamide has a molecular weight of 1429.10 g/mol, XLogP of 14.12, 67 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-hydroxyhexacosa-4,8-dien-2-yl]heptatriacontanamide is sourced from PubChem (CID 165281486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).