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

C70H137NO13 — CID 165286359

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

N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydotriacontan-2-yl]hexacosanamide (PubChem CID 165286359) 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-hydroxydotriacontan-2-yl]hexacosanamide.

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-hydroxydotriacontan-2-yl]hexacosanamide
• PubChem CID: 165286359
• 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-hydroxydotriacontan-2-yl]hexacosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H137NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-32-33-35-37-39-41-43-45-47-49-51-53-59(74)58(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)71-62(75)54-52-50-48-46-44-42-40-38-36-34-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h58-61,63-70,72-74,76-80H,3-57H2,1-2H3,(H,71,75)
• InChIKey: RDVGDEOHCDQCKL-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-hydroxydotriacontan-2-yl]hexacosanamide?

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-hydroxydotriacontan-2-yl]hexacosanamide (CID 165286359) is N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydotriacontan-2-yl]hexacosanamide.

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-hydroxydotriacontan-2-yl]hexacosanamide?

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-hydroxydotriacontan-2-yl]hexacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

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-hydroxydotriacontan-2-yl]hexacosanamide?

The InChIKey is RDVGDEOHCDQCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H137NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-32-33-35-37-39-41-43-45-47-49-51-53-59(74)58(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)71-62(75)54-52-50-48-46-44-42-40-38-36-34-31-26-24-22-20-18-16-14-12-10-8-6-4-2/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-hydroxydotriacontan-2-yl]hexacosanamide?

N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxydotriacontan-2-yl]hexacosanamide 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-hydroxydotriacontan-2-yl]hexacosanamide is sourced from PubChem (CID 165286359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).