N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]nonatriacontanamide

C79H153NO13 — CID 165324990

About N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]nonatriacontanamide

N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]nonatriacontanamide (PubChem CID 165324990) has the molecular formula C79H153NO13 and a molecular weight of 1325.09 g/mol. Its IUPAC name is N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]nonatriacontanamide.

Molecular Properties

• Compound Name: N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]nonatriacontanamide
• PubChem CID: 165324990
• Molecular Formula: C79H153NO13
• Molecular Weight: 1325.09 g/mol
• Exact Mass: 1324.13
• IUPAC Name: N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]nonatriacontanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C79H153NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-61-63-71(84)80-67(66-90-78-76(89)74(87)77(70(65-82)92-78)93-79-75(88)73(86)72(85)69(64-81)91-79)68(83)62-60-58-56-54-52-50-48-46-44-42-40-26-24-22-20-18-16-14-12-10-8-6-4-2/h60,62,67-70,72-79,81-83,85-89H,3-59,61,63-66H2,1-2H3,(H,80,84)/b62-60+
• InChIKey: XVEHUKAVWKCGNQ-MNXNTFSUSA-N
• XLogP: 18.08
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 69
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1325.09
LogP ≤ 5	18.08
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-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]nonatriacontanamide?

The IUPAC name of N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]nonatriacontanamide (CID 165324990) is N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]nonatriacontanamide.

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

The canonical SMILES for N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]nonatriacontanamide is CCCCCCCCCCCCCCCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]nonatriacontanamide?

The InChIKey is XVEHUKAVWKCGNQ-MNXNTFSUSA-N. The full InChI is InChI=1S/C79H153NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-49-51-53-55-57-59-61-63-71(84)80-67(66-90-78-76(89)74(87)77(70(65-82)92-78)93-79-75(88)73(86)72(85)69(64-81)91-79)68(83)62-60-58-56-54-52-50-48-46-44-42-40-26-24-22-20-18-16-14-12-10-8-6-4-2/h60,62,67-70,72-79,81-83,85-89H,3-59,61,63-66H2,1-2H3,(H,80,84)/b62-60+.

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

N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]nonatriacontanamide has a molecular weight of 1325.09 g/mol, XLogP of 18.08, 69 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctacos-4-en-2-yl]nonatriacontanamide is sourced from PubChem (CID 165324990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).