5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]tetracosoxy]oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C71H132N2O21 — CID 138183379

About 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]tetracosoxy]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-[[(Z)-tetracos-11-enoyl]amino]tetracosoxy]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 138183379) has the molecular formula C71H132N2O21 and a molecular weight of 1349.83 g/mol. Its IUPAC name is 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]tetracosoxy]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-[[(Z)-tetracos-11-enoyl]amino]tetracosoxy]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: 138183379
• Molecular Formula: C71H132N2O21
• Molecular Weight: 1349.83 g/mol
• Exact Mass: 1348.93
• IUPAC Name: 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]tetracosoxy]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: CCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(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)C(O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C71H132N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-45-58(81)73-52(53(78)44-42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-5-2)50-89-68-63(85)62(84)65(57(49-76)91-68)92-69-64(86)67(61(83)56(48-75)90-69)94-71(70(87)88)46-54(79)59(72-51(3)77)66(93-71)60(82)55(80)47-74/h25,27,52-57,59-69,74-76,78-80,82-86H,4-24,26,28-50H2,1-3H3,(H,72,77)(H,73,81)(H,87,88)/b27-25-
• InChIKey: JBPCCSFPKYNNEY-RFBIWTDZSA-N
• XLogP: 7.85
• TPSA: 373.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 57
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1349.83
LogP ≤ 5	7.85
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-[3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]tetracosoxy]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-[[(Z)-tetracos-11-enoyl]amino]tetracosoxy]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 138183379) is 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]tetracosoxy]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-[[(Z)-tetracos-11-enoyl]amino]tetracosoxy]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-[[(Z)-tetracos-11-enoyl]amino]tetracosoxy]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 CCCCCCCCCCCC/C=C\CCCCCCCCCC(=O)NC(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)C(O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]tetracosoxy]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 JBPCCSFPKYNNEY-RFBIWTDZSA-N. The full InChI is InChI=1S/C71H132N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-45-58(81)73-52(53(78)44-42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-5-2)50-89-68-63(85)62(84)65(57(49-76)91-68)92-69-64(86)67(61(83)56(48-75)90-69)94-71(70(87)88)46-54(79)59(72-51(3)77)66(93-71)60(82)55(80)47-74/h25,27,52-57,59-69,74-76,78-80,82-86H,4-24,26,28-50H2,1-3H3,(H,72,77)(H,73,81)(H,87,88)/b27-25-.

What are the key properties of 5-acetamido-2-[2-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]tetracosoxy]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-[[(Z)-tetracos-11-enoyl]amino]tetracosoxy]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 1349.83 g/mol, XLogP of 7.85, 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-[4,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[[(Z)-tetracos-11-enoyl]amino]tetracosoxy]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 138183379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).