5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(nonacosanoylamino)tetradec-4-enoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C66H122N2O21 — CID 138298202

About 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(nonacosanoylamino)tetradec-4-enoxy]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-[(E)-3-hydroxy-2-(nonacosanoylamino)tetradec-4-enoxy]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 138298202) has the molecular formula C66H122N2O21 and a molecular weight of 1279.69 g/mol. Its IUPAC name is 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(nonacosanoylamino)tetradec-4-enoxy]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-[(E)-3-hydroxy-2-(nonacosanoylamino)tetradec-4-enoxy]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: 138298202
• Molecular Formula: C66H122N2O21
• Molecular Weight: 1279.69 g/mol
• Exact Mass: 1278.85
• IUPAC Name: 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(nonacosanoylamino)tetradec-4-enoxy]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: CCCCCCCCC/C=C/C(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)CCCCCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C66H122N2O21/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-53(76)68-47(48(73)39-37-35-33-31-13-11-9-7-5-2)45-84-63-58(80)57(79)60(52(44-71)86-63)87-64-59(81)62(56(78)51(43-70)85-64)89-66(65(82)83)41-49(74)54(67-46(3)72)61(88-66)55(77)50(75)42-69/h37,39,47-52,54-64,69-71,73-75,77-81H,4-36,38,40-45H2,1-3H3,(H,67,72)(H,68,76)(H,82,83)/b39-37+
• InChIKey: XNPVAAZMEAAEPI-NHFVQZBWSA-N
• XLogP: 5.90
• TPSA: 373.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 52
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1279.69
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(nonacosanoylamino)tetradec-4-enoxy]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-[(E)-3-hydroxy-2-(nonacosanoylamino)tetradec-4-enoxy]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 138298202) is 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(nonacosanoylamino)tetradec-4-enoxy]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-[(E)-3-hydroxy-2-(nonacosanoylamino)tetradec-4-enoxy]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-[(E)-3-hydroxy-2-(nonacosanoylamino)tetradec-4-enoxy]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 CCCCCCCCC/C=C/C(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)CCCCCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(nonacosanoylamino)tetradec-4-enoxy]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 XNPVAAZMEAAEPI-NHFVQZBWSA-N. The full InChI is InChI=1S/C66H122N2O21/c1-4-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-53(76)68-47(48(73)39-37-35-33-31-13-11-9-7-5-2)45-84-63-58(80)57(79)60(52(44-71)86-63)87-64-59(81)62(56(78)51(43-70)85-64)89-66(65(82)83)41-49(74)54(67-46(3)72)61(88-66)55(77)50(75)42-69/h37,39,47-52,54-64,69-71,73-75,77-81H,4-36,38,40-45H2,1-3H3,(H,67,72)(H,68,76)(H,82,83)/b39-37+.

What are the key properties of 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[(E)-3-hydroxy-2-(nonacosanoylamino)tetradec-4-enoxy]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-[(E)-3-hydroxy-2-(nonacosanoylamino)tetradec-4-enoxy]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 1279.69 g/mol, XLogP of 5.90, 52 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-[(E)-3-hydroxy-2-(nonacosanoylamino)tetradec-4-enoxy]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 138298202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).