[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetradecanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

C60H109NO10 — CID 164505797

About [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetradecanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate

[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetradecanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (PubChem CID 164505797) has the molecular formula C60H109NO10 and a molecular weight of 1004.53 g/mol. Its IUPAC name is [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetradecanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetradecanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• PubChem CID: 164505797
• Molecular Formula: C60H109NO10
• Molecular Weight: 1004.53 g/mol
• Exact Mass: 1003.81
• IUPAC Name: [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetradecanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC1C(OCC(NC(=O)C(O)CCCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCCCC)OC(CO)C(O)C1O
• InChI: InChI=1S/C60H109NO10/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-39-42-45-48-55(65)71-58-57(67)56(66)54(49-62)70-60(58)69-50-51(52(63)46-43-40-37-35-32-30-23-20-17-14-11-8-5-2)61-59(68)53(64)47-44-41-38-34-21-18-15-12-9-6-3/h16,19,24-25,27-28,43,46,51-54,56-58,60,62-64,66-67H,4-15,17-18,20-23,26,29-42,44-45,47-50H2,1-3H3,(H,61,68)/b19-16-,25-24-,28-27-,46-43+
• InChIKey: ZQSBKVSAXCWHQA-UOUYFBSCSA-N
• XLogP: 13.28
• TPSA: 175.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 49
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.53
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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 [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetradecanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The IUPAC name of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetradecanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate (CID 164505797) is [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetradecanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate.

What is the SMILES notation for [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetradecanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The canonical SMILES for [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetradecanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCCCC(=O)OC1C(OCC(NC(=O)C(O)CCCCCCCCCCCC)C(O)/C=C/CCCCCCCCCCCCC)OC(CO)C(O)C1O.

What is the InChIKey of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetradecanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

The InChIKey is ZQSBKVSAXCWHQA-UOUYFBSCSA-N. The full InChI is InChI=1S/C60H109NO10/c1-4-7-10-13-16-19-22-24-25-26-27-28-29-31-33-36-39-42-45-48-55(65)71-58-57(67)56(66)54(49-62)70-60(58)69-50-51(52(63)46-43-40-37-35-32-30-23-20-17-14-11-8-5-2)61-59(68)53(64)47-44-41-38-34-21-18-15-12-9-6-3/h16,19,24-25,27-28,43,46,51-54,56-58,60,62-64,66-67H,4-15,17-18,20-23,26,29-42,44-45,47-50H2,1-3H3,(H,61,68)/b19-16-,25-24-,28-27-,46-43+.

What are the key properties of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetradecanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate?

[4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetradecanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate has a molecular weight of 1004.53 g/mol, XLogP of 13.28, 49 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5-dihydroxy-2-[(E)-3-hydroxy-2-(2-hydroxytetradecanoylamino)octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (10Z,13Z,16Z)-docosa-10,13,16-trienoate is sourced from PubChem (CID 164505797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).