5-acetamido-2-[2-[6-[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetracos-4-enoxy]-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

C74H136N2O21 — CID 138284539

About 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetracos-4-enoxy]-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-[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetracos-4-enoxy]-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 138284539) has the molecular formula C74H136N2O21 and a molecular weight of 1389.89 g/mol. Its IUPAC name is 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetracos-4-enoxy]-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-[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetracos-4-enoxy]-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: 138284539
• Molecular Formula: C74H136N2O21
• Molecular Weight: 1389.89 g/mol
• Exact Mass: 1388.96
• IUPAC Name: 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetracos-4-enoxy]-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: CCCCCCCCCCCCCC/C=C\CCCCCCCCCCC(=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/CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C74H136N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-32-34-36-38-40-42-44-46-48-61(84)76-55(56(81)47-45-43-41-39-37-35-33-31-29-23-21-19-17-15-13-11-9-7-5-2)53-92-71-66(88)65(87)68(60(52-79)94-71)95-72-67(89)70(64(86)59(51-78)93-72)97-74(73(90)91)49-57(82)62(75-54(3)80)69(96-74)63(85)58(83)50-77/h27-28,45,47,55-60,62-72,77-79,81-83,85-89H,4-26,29-44,46,48-53H2,1-3H3,(H,75,80)(H,76,84)(H,90,91)/b28-27-,47-45+
• InChIKey: VWWLMWLIFDSTSB-HURNZAPWSA-N
• XLogP: 8.79
• TPSA: 373.41 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 20
• Rotatable Bonds: 59
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1389.89
LogP ≤ 5	8.79
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-[6-[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetracos-4-enoxy]-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-[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetracos-4-enoxy]-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 138284539) is 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetracos-4-enoxy]-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-[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetracos-4-enoxy]-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-[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetracos-4-enoxy]-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 CCCCCCCCCCCCCC/C=C\CCCCCCCCCCC(=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/CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetracos-4-enoxy]-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 VWWLMWLIFDSTSB-HURNZAPWSA-N. The full InChI is InChI=1S/C74H136N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-25-26-27-28-30-32-34-36-38-40-42-44-46-48-61(84)76-55(56(81)47-45-43-41-39-37-35-33-31-29-23-21-19-17-15-13-11-9-7-5-2)53-92-71-66(88)65(87)68(60(52-79)94-71)95-72-67(89)70(64(86)59(51-78)93-72)97-74(73(90)91)49-57(82)62(75-54(3)80)69(96-74)63(85)58(83)50-77/h27-28,45,47,55-60,62-72,77-79,81-83,85-89H,4-26,29-44,46,48-53H2,1-3H3,(H,75,80)(H,76,84)(H,90,91)/b28-27-,47-45+.

What are the key properties of 5-acetamido-2-[2-[6-[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetracos-4-enoxy]-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-[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetracos-4-enoxy]-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 1389.89 g/mol, XLogP of 8.79, 59 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-[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetracos-4-enoxy]-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 138284539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).