5-acetamido-2-[2-[6-[2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-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

C60H112N2O21 — CID 138187012

About 5-acetamido-2-[2-[6-[2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-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-(hexadecanoylamino)-3-hydroxyhenicosoxy]-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 138187012) has the molecular formula C60H112N2O21 and a molecular weight of 1197.55 g/mol. Its IUPAC name is 5-acetamido-2-[2-[6-[2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-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-(hexadecanoylamino)-3-hydroxyhenicosoxy]-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: 138187012
• Molecular Formula: C60H112N2O21
• Molecular Weight: 1197.55 g/mol
• Exact Mass: 1196.78
• IUPAC Name: 5-acetamido-2-[2-[6-[2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-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: CCCCCCCCCCCCCCCCCCC(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)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C60H112N2O21/c1-4-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-33-42(67)41(62-47(70)34-32-30-28-26-24-21-17-15-13-11-9-7-5-2)39-78-57-52(74)51(73)54(46(38-65)80-57)81-58-53(75)56(50(72)45(37-64)79-58)83-60(59(76)77)35-43(68)48(61-40(3)66)55(82-60)49(71)44(69)36-63/h41-46,48-58,63-65,67-69,71-75H,4-39H2,1-3H3,(H,61,66)(H,62,70)(H,76,77)
• InChIKey: JNCHMTBDMBWGGR-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 373.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 47
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.55
LogP ≤ 5	3.78
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-(hexadecanoylamino)-3-hydroxyhenicosoxy]-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-(hexadecanoylamino)-3-hydroxyhenicosoxy]-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 138187012) is 5-acetamido-2-[2-[6-[2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-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-(hexadecanoylamino)-3-hydroxyhenicosoxy]-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-(hexadecanoylamino)-3-hydroxyhenicosoxy]-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 CCCCCCCCCCCCCCCCCCC(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)CCCCCCCCCCCCCCC.

What is the InChIKey of 5-acetamido-2-[2-[6-[2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-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 JNCHMTBDMBWGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H112N2O21/c1-4-6-8-10-12-14-16-18-19-20-22-23-25-27-29-31-33-42(67)41(62-47(70)34-32-30-28-26-24-21-17-15-13-11-9-7-5-2)39-78-57-52(74)51(73)54(46(38-65)80-57)81-58-53(75)56(50(72)45(37-64)79-58)83-60(59(76)77)35-43(68)48(61-40(3)66)55(82-60)49(71)44(69)36-63/h41-46,48-58,63-65,67-69,71-75H,4-39H2,1-3H3,(H,61,66)(H,62,70)(H,76,77).

What are the key properties of 5-acetamido-2-[2-[6-[2-(hexadecanoylamino)-3-hydroxyhenicosoxy]-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-(hexadecanoylamino)-3-hydroxyhenicosoxy]-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 1197.55 g/mol, XLogP of 3.78, 47 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-(hexadecanoylamino)-3-hydroxyhenicosoxy]-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 138187012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).