5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tritriacontanoylamino)hexacosoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C82H156N2O21 — CID 138273900

About 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tritriacontanoylamino)hexacosoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tritriacontanoylamino)hexacosoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 138273900) has the molecular formula C82H156N2O21 and a molecular weight of 1506.14 g/mol. Its IUPAC name is 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tritriacontanoylamino)hexacosoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tritriacontanoylamino)hexacosoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 138273900
• Molecular Formula: C82H156N2O21
• Molecular Weight: 1506.14 g/mol
• Exact Mass: 1505.12
• IUPAC Name: 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tritriacontanoylamino)hexacosoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C82H156N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-69(92)84-63(64(89)55-53-51-49-47-45-43-41-39-37-35-25-23-21-19-17-15-13-11-9-7-5-2)61-100-79-74(96)73(95)76(68(60-87)102-79)103-80-75(97)78(72(94)67(59-86)101-80)105-82(81(98)99)57-65(90)70(83-62(3)88)77(104-82)71(93)66(91)58-85/h63-68,70-80,85-87,89-91,93-97H,4-61H2,1-3H3,(H,83,88)(H,84,92)(H,98,99)
• InChIKey: UPXCUSJLXOPZBE-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 373.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 69
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1506.14
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tritriacontanoylamino)hexacosoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tritriacontanoylamino)hexacosoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 138273900) is 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tritriacontanoylamino)hexacosoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tritriacontanoylamino)hexacosoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tritriacontanoylamino)hexacosoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(OC3(C(=O)O)CC(O)C(NC(C)=O)C(C(O)C(O)CO)O3)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tritriacontanoylamino)hexacosoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is UPXCUSJLXOPZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H156N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-31-32-33-34-36-38-40-42-44-46-48-50-52-54-56-69(92)84-63(64(89)55-53-51-49-47-45-43-41-39-37-35-25-23-21-19-17-15-13-11-9-7-5-2)61-100-79-74(96)73(95)76(68(60-87)102-79)103-80-75(97)78(72(94)67(59-86)101-80)105-82(81(98)99)57-65(90)70(83-62(3)88)77(104-82)71(93)66(91)58-85/h63-68,70-80,85-87,89-91,93-97H,4-61H2,1-3H3,(H,83,88)(H,84,92)(H,98,99).

What are the key properties of 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tritriacontanoylamino)hexacosoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tritriacontanoylamino)hexacosoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 1506.14 g/mol, XLogP of 12.36, 69 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tritriacontanoylamino)hexacosoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 138273900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).