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

C88H168N2O21 — CID 138317503

About 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octatriacontanoylamino)heptacosoxy]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-(octatriacontanoylamino)heptacosoxy]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 138317503) has the molecular formula C88H168N2O21 and a molecular weight of 1590.30 g/mol. Its IUPAC name is 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octatriacontanoylamino)heptacosoxy]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-(octatriacontanoylamino)heptacosoxy]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: 138317503
• Molecular Formula: C88H168N2O21
• Molecular Weight: 1590.30 g/mol
• Exact Mass: 1589.21
• IUPAC Name: 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octatriacontanoylamino)heptacosoxy]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: CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C88H168N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-62-75(98)90-69(70(95)61-59-57-55-53-51-49-47-45-43-41-27-25-23-21-19-17-15-13-11-9-7-5-2)67-106-85-80(102)79(101)82(74(66-93)108-85)109-86-81(103)84(78(100)73(65-92)107-86)111-88(87(104)105)63-71(96)76(89-68(3)94)83(110-88)77(99)72(97)64-91/h69-74,76-86,91-93,95-97,99-103H,4-67H2,1-3H3,(H,89,94)(H,90,98)(H,104,105)
• InChIKey: ZVMKNJCLIGQPAE-UHFFFAOYSA-N
• XLogP: 14.70
• TPSA: 373.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 75
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1590.30
LogP ≤ 5	14.70
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-(octatriacontanoylamino)heptacosoxy]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-(octatriacontanoylamino)heptacosoxy]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 138317503) is 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octatriacontanoylamino)heptacosoxy]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-(octatriacontanoylamino)heptacosoxy]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-(octatriacontanoylamino)heptacosoxy]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 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=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)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octatriacontanoylamino)heptacosoxy]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 ZVMKNJCLIGQPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H168N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-62-75(98)90-69(70(95)61-59-57-55-53-51-49-47-45-43-41-27-25-23-21-19-17-15-13-11-9-7-5-2)67-106-85-80(102)79(101)82(74(66-93)108-85)109-86-81(103)84(78(100)73(65-92)107-86)111-88(87(104)105)63-71(96)76(89-68(3)94)83(110-88)77(99)72(97)64-91/h69-74,76-86,91-93,95-97,99-103H,4-67H2,1-3H3,(H,89,94)(H,90,98)(H,104,105).

What are the key properties of 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(octatriacontanoylamino)heptacosoxy]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-(octatriacontanoylamino)heptacosoxy]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 1590.30 g/mol, XLogP of 14.70, 75 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-(octatriacontanoylamino)heptacosoxy]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 138317503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).