N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxyhexatriacontanamide

C62H123NO10 — CID 138291256

About N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxyhexatriacontanamide

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxyhexatriacontanamide (PubChem CID 138291256) has the molecular formula C62H123NO10 and a molecular weight of 1042.66 g/mol. Its IUPAC name is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxyhexatriacontanamide.

Molecular Properties

• Compound Name: N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxyhexatriacontanamide
• PubChem CID: 138291256
• Molecular Formula: C62H123NO10
• Molecular Weight: 1042.66 g/mol
• Exact Mass: 1041.91
• IUPAC Name: N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxyhexatriacontanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H123NO10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-55(66)61(71)63-53(52-72-62-60(70)59(69)58(68)56(51-64)73-62)57(67)54(65)49-47-45-43-41-39-37-18-16-14-12-10-8-6-4-2/h53-60,62,64-70H,3-52H2,1-2H3,(H,63,71)
• InChIKey: WSDWZSZQZUUALK-UHFFFAOYSA-N
• XLogP: 14.14
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 56
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.66
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxyhexatriacontanamide (CID 138291256) is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxyhexatriacontanamide.

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

The canonical SMILES for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxyhexatriacontanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCC.

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

The InChIKey is WSDWZSZQZUUALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H123NO10/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-40-42-44-46-48-50-55(66)61(71)63-53(52-72-62-60(70)59(69)58(68)56(51-64)73-62)57(67)54(65)49-47-45-43-41-39-37-18-16-14-12-10-8-6-4-2/h53-60,62,64-70H,3-52H2,1-2H3,(H,63,71).

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

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxyhexatriacontanamide has a molecular weight of 1042.66 g/mol, XLogP of 14.14, 56 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyicosan-2-yl]-2-hydroxyhexatriacontanamide is sourced from PubChem (CID 138291256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).