N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]tetracontanamide

C70H137NO13 — CID 165195203

About N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]tetracontanamide

N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]tetracontanamide (PubChem CID 165195203) has the molecular formula C70H137NO13 and a molecular weight of 1200.86 g/mol. Its IUPAC name is N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]tetracontanamide.

Molecular Properties

• Compound Name: N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]tetracontanamide
• PubChem CID: 165195203
• Molecular Formula: C70H137NO13
• Molecular Weight: 1200.86 g/mol
• Exact Mass: 1200.01
• IUPAC Name: N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]tetracontanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H137NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-62(75)71-58(59(74)53-51-49-47-45-43-41-16-14-12-10-8-6-4-2)57-81-69-67(80)65(78)68(61(56-73)83-69)84-70-66(79)64(77)63(76)60(55-72)82-70/h58-61,63-70,72-74,76-80H,3-57H2,1-2H3,(H,71,75)
• InChIKey: CFZYKEATBMLYIQ-UHFFFAOYSA-N
• XLogP: 14.80
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 61
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1200.86
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]tetracontanamide?

The IUPAC name of N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]tetracontanamide (CID 165195203) is N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]tetracontanamide.

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

The canonical SMILES for N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]tetracontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCC.

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

The InChIKey is CFZYKEATBMLYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H137NO13/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-62(75)71-58(59(74)53-51-49-47-45-43-41-16-14-12-10-8-6-4-2)57-81-69-67(80)65(78)68(61(56-73)83-69)84-70-66(79)64(77)63(76)60(55-72)82-70/h58-61,63-70,72-74,76-80H,3-57H2,1-2H3,(H,71,75).

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

N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]tetracontanamide has a molecular weight of 1200.86 g/mol, XLogP of 14.80, 61 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadecan-2-yl]tetracontanamide is sourced from PubChem (CID 165195203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).