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

C71H139NO13 — CID 165270264

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

N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetratriacontan-2-yl]pentacosanamide (PubChem CID 165270264) has the molecular formula C71H139NO13 and a molecular weight of 1214.89 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-hydroxytetratriacontan-2-yl]pentacosanamide.

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-hydroxytetratriacontan-2-yl]pentacosanamide
• PubChem CID: 165270264
• Molecular Formula: C71H139NO13
• Molecular Weight: 1214.89 g/mol
• Exact Mass: 1214.02
• IUPAC Name: N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetratriacontan-2-yl]pentacosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C71H139NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-60(75)59(58-82-70-68(81)66(79)69(62(57-74)84-70)85-71-67(80)65(78)64(77)61(56-73)83-71)72-63(76)55-53-51-49-47-45-43-41-39-37-35-26-24-22-20-18-16-14-12-10-8-6-4-2/h59-62,64-71,73-75,77-81H,3-58H2,1-2H3,(H,72,76)
• InChIKey: OSGIZUHKMQGKKY-UHFFFAOYSA-N
• XLogP: 15.19
• TPSA: 227.86 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 62
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1214.89
LogP ≤ 5	15.19
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-hydroxytetratriacontan-2-yl]pentacosanamide?

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-hydroxytetratriacontan-2-yl]pentacosanamide (CID 165270264) is N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetratriacontan-2-yl]pentacosanamide.

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-hydroxytetratriacontan-2-yl]pentacosanamide?

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-hydroxytetratriacontan-2-yl]pentacosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

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-hydroxytetratriacontan-2-yl]pentacosanamide?

The InChIKey is OSGIZUHKMQGKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H139NO13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-60(75)59(58-82-70-68(81)66(79)69(62(57-74)84-70)85-71-67(80)65(78)64(77)61(56-73)83-71)72-63(76)55-53-51-49-47-45-43-41-39-37-35-26-24-22-20-18-16-14-12-10-8-6-4-2/h59-62,64-71,73-75,77-81H,3-58H2,1-2H3,(H,72,76).

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-hydroxytetratriacontan-2-yl]pentacosanamide?

N-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxytetratriacontan-2-yl]pentacosanamide has a molecular weight of 1214.89 g/mol, XLogP of 15.19, 62 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-hydroxytetratriacontan-2-yl]pentacosanamide is sourced from PubChem (CID 165270264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).