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

C56H104N2O21 — CID 138313882

About 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tridecanoylamino)icosoxy]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-(tridecanoylamino)icosoxy]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 138313882) has the molecular formula C56H104N2O21 and a molecular weight of 1141.44 g/mol. Its IUPAC name is 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tridecanoylamino)icosoxy]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-(tridecanoylamino)icosoxy]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: 138313882
• Molecular Formula: C56H104N2O21
• Molecular Weight: 1141.44 g/mol
• Exact Mass: 1140.71
• IUPAC Name: 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tridecanoylamino)icosoxy]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: CCCCCCCCCCCCCCCCCC(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)CCCCCCCCCCCC
• InChI: InChI=1S/C56H104N2O21/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-38(63)37(58-43(66)30-28-26-24-22-15-13-11-9-7-5-2)35-74-53-48(70)47(69)50(42(34-61)76-53)77-54-49(71)52(46(68)41(33-60)75-54)79-56(55(72)73)31-39(64)44(57-36(3)62)51(78-56)45(67)40(65)32-59/h37-42,44-54,59-61,63-65,67-71H,4-35H2,1-3H3,(H,57,62)(H,58,66)(H,72,73)
• InChIKey: ZKJGEKIODKKEIH-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 373.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 43
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1141.44
LogP ≤ 5	2.22
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-(tridecanoylamino)icosoxy]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-(tridecanoylamino)icosoxy]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 138313882) is 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tridecanoylamino)icosoxy]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-(tridecanoylamino)icosoxy]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-(tridecanoylamino)icosoxy]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 CCCCCCCCCCCCCCCCCC(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)CCCCCCCCCCCC.

What is the InChIKey of 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tridecanoylamino)icosoxy]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 ZKJGEKIODKKEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H104N2O21/c1-4-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-38(63)37(58-43(66)30-28-26-24-22-15-13-11-9-7-5-2)35-74-53-48(70)47(69)50(42(34-61)76-53)77-54-49(71)52(46(68)41(33-60)75-54)79-56(55(72)73)31-39(64)44(57-36(3)62)51(78-56)45(67)40(65)32-59/h37-42,44-54,59-61,63-65,67-71H,4-35H2,1-3H3,(H,57,62)(H,58,66)(H,72,73).

What are the key properties of 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-(tridecanoylamino)icosoxy]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-(tridecanoylamino)icosoxy]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 1141.44 g/mol, XLogP of 2.22, 43 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-(tridecanoylamino)icosoxy]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 138313882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).