5-acetamido-2-[2-[6-[2-(dodecanoylamino)-3-hydroxytricosoxy]-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

C58H108N2O21 — CID 138237204

About 5-acetamido-2-[2-[6-[2-(dodecanoylamino)-3-hydroxytricosoxy]-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-(dodecanoylamino)-3-hydroxytricosoxy]-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 138237204) has the molecular formula C58H108N2O21 and a molecular weight of 1169.49 g/mol. Its IUPAC name is 5-acetamido-2-[2-[6-[2-(dodecanoylamino)-3-hydroxytricosoxy]-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-(dodecanoylamino)-3-hydroxytricosoxy]-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: 138237204
• Molecular Formula: C58H108N2O21
• Molecular Weight: 1169.49 g/mol
• Exact Mass: 1168.74
• IUPAC Name: 5-acetamido-2-[2-[6-[2-(dodecanoylamino)-3-hydroxytricosoxy]-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: CCCCCCCCCCCCCCCCCCCCC(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)CCCCCCCCCCC
• InChI: InChI=1S/C58H108N2O21/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-22-24-25-27-29-31-40(65)39(60-45(68)32-30-28-26-23-13-11-9-7-5-2)37-76-55-50(72)49(71)52(44(36-63)78-55)79-56-51(73)54(48(70)43(35-62)77-56)81-58(57(74)75)33-41(66)46(59-38(3)64)53(80-58)47(69)42(67)34-61/h39-44,46-56,61-63,65-67,69-73H,4-37H2,1-3H3,(H,59,64)(H,60,68)(H,74,75)
• InChIKey: PMZUCDWNCXKVSW-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 373.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 45
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.49
LogP ≤ 5	3.00
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-(dodecanoylamino)-3-hydroxytricosoxy]-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-(dodecanoylamino)-3-hydroxytricosoxy]-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 138237204) is 5-acetamido-2-[2-[6-[2-(dodecanoylamino)-3-hydroxytricosoxy]-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-(dodecanoylamino)-3-hydroxytricosoxy]-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-(dodecanoylamino)-3-hydroxytricosoxy]-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 CCCCCCCCCCCCCCCCCCCCC(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)CCCCCCCCCCC.

What is the InChIKey of 5-acetamido-2-[2-[6-[2-(dodecanoylamino)-3-hydroxytricosoxy]-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 PMZUCDWNCXKVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H108N2O21/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-22-24-25-27-29-31-40(65)39(60-45(68)32-30-28-26-23-13-11-9-7-5-2)37-76-55-50(72)49(71)52(44(36-63)78-55)79-56-51(73)54(48(70)43(35-62)77-56)81-58(57(74)75)33-41(66)46(59-38(3)64)53(80-58)47(69)42(67)34-61/h39-44,46-56,61-63,65-67,69-73H,4-37H2,1-3H3,(H,59,64)(H,60,68)(H,74,75).

What are the key properties of 5-acetamido-2-[2-[6-[2-(dodecanoylamino)-3-hydroxytricosoxy]-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-(dodecanoylamino)-3-hydroxytricosoxy]-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 1169.49 g/mol, XLogP of 3.00, 45 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-(dodecanoylamino)-3-hydroxytricosoxy]-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 138237204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).