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

C62H116N2O21 — CID 138237113

About 5-acetamido-2-[2-[6-[2-(heptadecanoylamino)-3-hydroxydocosoxy]-4,5-dihydroxy-2-(hydroxymethyl)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-[6-[2-(heptadecanoylamino)-3-hydroxydocosoxy]-4,5-dihydroxy-2-(hydroxymethyl)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 138237113) has the molecular formula C62H116N2O21 and a molecular weight of 1225.60 g/mol. Its IUPAC name is 5-acetamido-2-[2-[6-[2-(heptadecanoylamino)-3-hydroxydocosoxy]-4,5-dihydroxy-2-(hydroxymethyl)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-[6-[2-(heptadecanoylamino)-3-hydroxydocosoxy]-4,5-dihydroxy-2-(hydroxymethyl)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: 138237113
• Molecular Formula: C62H116N2O21
• Molecular Weight: 1225.60 g/mol
• Exact Mass: 1224.81
• IUPAC Name: 5-acetamido-2-[2-[6-[2-(heptadecanoylamino)-3-hydroxydocosoxy]-4,5-dihydroxy-2-(hydroxymethyl)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: CCCCCCCCCCCCCCCCCCCC(O)C(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)NC(=O)CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C62H116N2O21/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-44(69)43(64-49(72)36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2)41-80-59-54(76)53(75)56(48(40-67)82-59)83-60-55(77)58(52(74)47(39-66)81-60)85-62(61(78)79)37-45(70)50(63-42(3)68)57(84-62)51(73)46(71)38-65/h43-48,50-60,65-67,69-71,73-77H,4-41H2,1-3H3,(H,63,68)(H,64,72)(H,78,79)
• InChIKey: PMTWSYUKDLDMRC-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 373.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 49
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.60
LogP ≤ 5	4.56
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-[6-[2-(heptadecanoylamino)-3-hydroxydocosoxy]-4,5-dihydroxy-2-(hydroxymethyl)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-[6-[2-(heptadecanoylamino)-3-hydroxydocosoxy]-4,5-dihydroxy-2-(hydroxymethyl)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 138237113) is 5-acetamido-2-[2-[6-[2-(heptadecanoylamino)-3-hydroxydocosoxy]-4,5-dihydroxy-2-(hydroxymethyl)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-[6-[2-(heptadecanoylamino)-3-hydroxydocosoxy]-4,5-dihydroxy-2-(hydroxymethyl)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-[6-[2-(heptadecanoylamino)-3-hydroxydocosoxy]-4,5-dihydroxy-2-(hydroxymethyl)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 CCCCCCCCCCCCCCCCCCCC(O)C(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)NC(=O)CCCCCCCCCCCCCCCC.

What is the InChIKey of 5-acetamido-2-[2-[6-[2-(heptadecanoylamino)-3-hydroxydocosoxy]-4,5-dihydroxy-2-(hydroxymethyl)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 PMTWSYUKDLDMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H116N2O21/c1-4-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-44(69)43(64-49(72)36-34-32-30-28-26-24-19-17-15-13-11-9-7-5-2)41-80-59-54(76)53(75)56(48(40-67)82-59)83-60-55(77)58(52(74)47(39-66)81-60)85-62(61(78)79)37-45(70)50(63-42(3)68)57(84-62)51(73)46(71)38-65/h43-48,50-60,65-67,69-71,73-77H,4-41H2,1-3H3,(H,63,68)(H,64,72)(H,78,79).

What are the key properties of 5-acetamido-2-[2-[6-[2-(heptadecanoylamino)-3-hydroxydocosoxy]-4,5-dihydroxy-2-(hydroxymethyl)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-[6-[2-(heptadecanoylamino)-3-hydroxydocosoxy]-4,5-dihydroxy-2-(hydroxymethyl)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 1225.60 g/mol, XLogP of 4.56, 49 rotatable bonds, 14 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-acetamido-2-[2-[6-[2-(heptadecanoylamino)-3-hydroxydocosoxy]-4,5-dihydroxy-2-(hydroxymethyl)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 138237113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).