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

C52H101NO15 — CID 163107393

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

N-[1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-hydroxydocosanamide (PubChem CID 163107393) has the molecular formula C52H101NO15 and a molecular weight of 980.37 g/mol. Its IUPAC name is N-[1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-hydroxydocosanamide.

Molecular Properties

• Compound Name: N-[1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-hydroxydocosanamide
• PubChem CID: 163107393
• Molecular Formula: C52H101NO15
• Molecular Weight: 980.37 g/mol
• Exact Mass: 979.72
• IUPAC Name: N-[1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-hydroxydocosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C52H101NO15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-40(57)50(64)53-38(43(58)39(56)33-31-29-27-25-23-16-14-12-10-8-6-4-2)37-65-52-49(47(62)45(60)42(36-55)67-52)68-51-48(63)46(61)44(59)41(35-54)66-51/h38-49,51-52,54-63H,3-37H2,1-2H3,(H,53,64)
• InChIKey: BCXGESALYGEWOP-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 268.32 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 43
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	980.37
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-hydroxydocosanamide (CID 163107393) is N-[1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-hydroxydocosanamide.

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

The canonical SMILES for N-[1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-hydroxydocosanamide is CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC.

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

The InChIKey is BCXGESALYGEWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H101NO15/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-40(57)50(64)53-38(43(58)39(56)33-31-29-27-25-23-16-14-12-10-8-6-4-2)37-65-52-49(47(62)45(60)42(36-55)67-52)68-51-48(63)46(61)44(59)41(35-54)66-51/h38-49,51-52,54-63H,3-37H2,1-2H3,(H,53,64).

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

N-[1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-hydroxydocosanamide has a molecular weight of 980.37 g/mol, XLogP of 5.72, 43 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]-2-hydroxydocosanamide is sourced from PubChem (CID 163107393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).