5-acetamido-2-[2-[4,5-dihydroxy-6-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]pentacos-4-enoxy]-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

C68H124N2O21 — CID 138161570

About 5-acetamido-2-[2-[4,5-dihydroxy-6-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]pentacos-4-enoxy]-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-[4,5-dihydroxy-6-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]pentacos-4-enoxy]-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 138161570) has the molecular formula C68H124N2O21 and a molecular weight of 1305.73 g/mol. Its IUPAC name is 5-acetamido-2-[2-[4,5-dihydroxy-6-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]pentacos-4-enoxy]-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-[4,5-dihydroxy-6-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]pentacos-4-enoxy]-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: 138161570
• Molecular Formula: C68H124N2O21
• Molecular Weight: 1305.73 g/mol
• Exact Mass: 1304.87
• IUPAC Name: 5-acetamido-2-[2-[4,5-dihydroxy-6-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]pentacos-4-enoxy]-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: CCCCCCCC/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)/C=C/CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C68H124N2O21/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-27-29-31-33-35-37-39-41-50(75)49(70-55(78)42-40-38-36-34-32-30-28-25-21-19-17-15-13-11-9-7-5-2)47-86-65-60(82)59(81)62(54(46-73)88-65)89-66-61(83)64(58(80)53(45-72)87-66)91-68(67(84)85)43-51(76)56(69-48(3)74)63(90-68)57(79)52(77)44-71/h19,21,39,41,49-54,56-66,71-73,75-77,79-83H,4-18,20,22-38,40,42-47H2,1-3H3,(H,69,74)(H,70,78)(H,84,85)/b21-19-,41-39+
• InChIKey: GMDPMPVECCZVGF-CFUBWMOUSA-N
• XLogP: 6.45
• TPSA: 373.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 53
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1305.73
LogP ≤ 5	6.45
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-6-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]pentacos-4-enoxy]-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-[4,5-dihydroxy-6-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]pentacos-4-enoxy]-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 138161570) is 5-acetamido-2-[2-[4,5-dihydroxy-6-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]pentacos-4-enoxy]-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-[4,5-dihydroxy-6-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]pentacos-4-enoxy]-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-[4,5-dihydroxy-6-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]pentacos-4-enoxy]-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 CCCCCCCC/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)/C=C/CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 5-acetamido-2-[2-[4,5-dihydroxy-6-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]pentacos-4-enoxy]-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 GMDPMPVECCZVGF-CFUBWMOUSA-N. The full InChI is InChI=1S/C68H124N2O21/c1-4-6-8-10-12-14-16-18-20-22-23-24-26-27-29-31-33-35-37-39-41-50(75)49(70-55(78)42-40-38-36-34-32-30-28-25-21-19-17-15-13-11-9-7-5-2)47-86-65-60(82)59(81)62(54(46-73)88-65)89-66-61(83)64(58(80)53(45-72)87-66)91-68(67(84)85)43-51(76)56(69-48(3)74)63(90-68)57(79)52(77)44-71/h19,21,39,41,49-54,56-66,71-73,75-77,79-83H,4-18,20,22-38,40,42-47H2,1-3H3,(H,69,74)(H,70,78)(H,84,85)/b21-19-,41-39+.

What are the key properties of 5-acetamido-2-[2-[4,5-dihydroxy-6-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]pentacos-4-enoxy]-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-[4,5-dihydroxy-6-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]pentacos-4-enoxy]-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 1305.73 g/mol, XLogP of 6.45, 53 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-6-[(E)-3-hydroxy-2-[[(Z)-icos-11-enoyl]amino]pentacos-4-enoxy]-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 138161570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).