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-hydroxydotriaconta-4,8-dien-2-yl]tritriacontanamide

C83H157NO18 — CID 165318488

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-hydroxydotriaconta-4,8-dien-2-yl]tritriacontanamide

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-hydroxydotriaconta-4,8-dien-2-yl]tritriacontanamide (PubChem CID 165318488) has the molecular formula C83H157NO18 and a molecular weight of 1457.16 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-hydroxydotriaconta-4,8-dien-2-yl]tritriacontanamide.

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-hydroxydotriaconta-4,8-dien-2-yl]tritriacontanamide
• PubChem CID: 165318488
• Molecular Formula: C83H157NO18
• Molecular Weight: 1457.16 g/mol
• Exact Mass: 1456.14
• 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-hydroxydotriaconta-4,8-dien-2-yl]tritriacontanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC/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)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C83H157NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-71(89)84-66(67(88)60-58-56-54-52-50-48-46-44-42-40-38-36-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)65-97-81-77(95)74(92)79(69(63-86)99-81)102-83-78(96)75(93)80(70(64-87)100-83)101-82-76(94)73(91)72(90)68(62-85)98-82/h50,52,58,60,66-70,72-83,85-88,90-96H,3-49,51,53-57,59,61-65H2,1-2H3,(H,84,89)/b52-50+,60-58+
• InChIKey: WVCVLAKKONAWBT-STSFQKDKSA-N
• XLogP: 14.90
• TPSA: 307.01 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 69
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1457.16
LogP ≤ 5	14.90
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-hydroxydotriaconta-4,8-dien-2-yl]tritriacontanamide?

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-hydroxydotriaconta-4,8-dien-2-yl]tritriacontanamide (CID 165318488) 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-hydroxydotriaconta-4,8-dien-2-yl]tritriacontanamide.

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-hydroxydotriaconta-4,8-dien-2-yl]tritriacontanamide?

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-hydroxydotriaconta-4,8-dien-2-yl]tritriacontanamide is CCCCCCCCCCCCCCCCCCCCCCC/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)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

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-hydroxydotriaconta-4,8-dien-2-yl]tritriacontanamide?

The InChIKey is WVCVLAKKONAWBT-STSFQKDKSA-N. The full InChI is InChI=1S/C83H157NO18/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-59-61-71(89)84-66(67(88)60-58-56-54-52-50-48-46-44-42-40-38-36-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)65-97-81-77(95)74(92)79(69(63-86)99-81)102-83-78(96)75(93)80(70(64-87)100-83)101-82-76(94)73(91)72(90)68(62-85)98-82/h50,52,58,60,66-70,72-83,85-88,90-96H,3-49,51,53-57,59,61-65H2,1-2H3,(H,84,89)/b52-50+,60-58+.

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-hydroxydotriaconta-4,8-dien-2-yl]tritriacontanamide?

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-hydroxydotriaconta-4,8-dien-2-yl]tritriacontanamide has a molecular weight of 1457.16 g/mol, XLogP of 14.90, 69 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-hydroxydotriaconta-4,8-dien-2-yl]tritriacontanamide is sourced from PubChem (CID 165318488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).