5-acetamido-2-[2-[6-[2-(docosanoylamino)-3-hydroxypentacosoxy]-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

C70H132N2O21 — CID 138117390

About 5-acetamido-2-[2-[6-[2-(docosanoylamino)-3-hydroxypentacosoxy]-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-(docosanoylamino)-3-hydroxypentacosoxy]-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 138117390) has the molecular formula C70H132N2O21 and a molecular weight of 1337.82 g/mol. Its IUPAC name is 5-acetamido-2-[2-[6-[2-(docosanoylamino)-3-hydroxypentacosoxy]-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-(docosanoylamino)-3-hydroxypentacosoxy]-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: 138117390
• Molecular Formula: C70H132N2O21
• Molecular Weight: 1337.82 g/mol
• Exact Mass: 1336.93
• IUPAC Name: 5-acetamido-2-[2-[6-[2-(docosanoylamino)-3-hydroxypentacosoxy]-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: CCCCCCCCCCCCCCCCCCCCCCC(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)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C70H132N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-52(77)51(72-57(80)44-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-5-2)49-88-67-62(84)61(83)64(56(48-75)90-67)91-68-63(85)66(60(82)55(47-74)89-68)93-70(69(86)87)45-53(78)58(71-50(3)76)65(92-70)59(81)54(79)46-73/h51-56,58-68,73-75,77-79,81-85H,4-49H2,1-3H3,(H,71,76)(H,72,80)(H,86,87)
• InChIKey: AEVQWTCYWCFIGT-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 373.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 57
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1337.82
LogP ≤ 5	7.68
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-(docosanoylamino)-3-hydroxypentacosoxy]-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-(docosanoylamino)-3-hydroxypentacosoxy]-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 138117390) is 5-acetamido-2-[2-[6-[2-(docosanoylamino)-3-hydroxypentacosoxy]-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-(docosanoylamino)-3-hydroxypentacosoxy]-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-(docosanoylamino)-3-hydroxypentacosoxy]-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 CCCCCCCCCCCCCCCCCCCCCCC(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)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 5-acetamido-2-[2-[6-[2-(docosanoylamino)-3-hydroxypentacosoxy]-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 AEVQWTCYWCFIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H132N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-52(77)51(72-57(80)44-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-5-2)49-88-67-62(84)61(83)64(56(48-75)90-67)91-68-63(85)66(60(82)55(47-74)89-68)93-70(69(86)87)45-53(78)58(71-50(3)76)65(92-70)59(81)54(79)46-73/h51-56,58-68,73-75,77-79,81-85H,4-49H2,1-3H3,(H,71,76)(H,72,80)(H,86,87).

What are the key properties of 5-acetamido-2-[2-[6-[2-(docosanoylamino)-3-hydroxypentacosoxy]-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-(docosanoylamino)-3-hydroxypentacosoxy]-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 1337.82 g/mol, XLogP of 7.68, 57 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-(docosanoylamino)-3-hydroxypentacosoxy]-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 138117390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).