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

C63H125NO10 — CID 164505169

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

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriacontan-2-yl]-2-hydroxyhenicosanamide (PubChem CID 164505169) has the molecular formula C63H125NO10 and a molecular weight of 1056.69 g/mol. Its IUPAC name is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriacontan-2-yl]-2-hydroxyhenicosanamide.

Molecular Properties

• Compound Name: N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriacontan-2-yl]-2-hydroxyhenicosanamide
• PubChem CID: 164505169
• Molecular Formula: C63H125NO10
• Molecular Weight: 1056.69 g/mol
• Exact Mass: 1055.93
• IUPAC Name: N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriacontan-2-yl]-2-hydroxyhenicosanamide
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C63H125NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-35-36-38-40-42-44-46-48-50-55(66)58(68)54(53-73-63-61(71)60(70)59(69)57(52-65)74-63)64-62(72)56(67)51-49-47-45-43-41-39-37-34-20-18-16-14-12-10-8-6-4-2/h54-61,63,65-71H,3-53H2,1-2H3,(H,64,72)
• InChIKey: ZPLLJTVAJIELPD-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 189.17 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 57
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.69
LogP ≤ 5	14.53
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]oxyhexatriacontan-2-yl]-2-hydroxyhenicosanamide?

The IUPAC name of N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriacontan-2-yl]-2-hydroxyhenicosanamide (CID 164505169) is N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriacontan-2-yl]-2-hydroxyhenicosanamide.

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

The canonical SMILES for N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriacontan-2-yl]-2-hydroxyhenicosanamide is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCC.

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

The InChIKey is ZPLLJTVAJIELPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H125NO10/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-35-36-38-40-42-44-46-48-50-55(66)58(68)54(53-73-63-61(71)60(70)59(69)57(52-65)74-63)64-62(72)56(67)51-49-47-45-43-41-39-37-34-20-18-16-14-12-10-8-6-4-2/h54-61,63,65-71H,3-53H2,1-2H3,(H,64,72).

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

N-[3,4-dihydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriacontan-2-yl]-2-hydroxyhenicosanamide has a molecular weight of 1056.69 g/mol, XLogP of 14.53, 57 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]oxyhexatriacontan-2-yl]-2-hydroxyhenicosanamide is sourced from PubChem (CID 164505169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).