[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11Z,14Z)-2-hydroxyicosa-11,14-dienoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate

C74H127NO10 — CID 164500476

About [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11Z,14Z)-2-hydroxyicosa-11,14-dienoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate

[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11Z,14Z)-2-hydroxyicosa-11,14-dienoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate (PubChem CID 164500476) has the molecular formula C74H127NO10 and a molecular weight of 1190.83 g/mol. Its IUPAC name is [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11Z,14Z)-2-hydroxyicosa-11,14-dienoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate.

Molecular Properties

• Compound Name: [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11Z,14Z)-2-hydroxyicosa-11,14-dienoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate
• PubChem CID: 164500476
• Molecular Formula: C74H127NO10
• Molecular Weight: 1190.83 g/mol
• Exact Mass: 1189.95
• IUPAC Name: [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11Z,14Z)-2-hydroxyicosa-11,14-dienoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC1C(OCC(NC(=O)C(O)CCCCCCCC/C=C\C/C=C\CCCCC)C(O)/C=C/CCCCCCCCCCCCC)OC(CO)C(O)C1O
• InChI: InChI=1S/C74H127NO10/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-41-44-47-50-53-56-59-62-69(79)85-72-71(81)70(80)68(63-76)84-74(72)83-64-65(66(77)60-57-54-51-48-45-42-24-21-18-15-12-9-6-3)75-73(82)67(78)61-58-55-52-49-46-43-40-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,30-31,33-34,36-37,57,60,65-68,70-72,74,76-78,80-81H,4-6,8-9,11-15,18,21-24,29,32,35,38-56,58-59,61-64H2,1-3H3,(H,75,82)/b10-7-,19-16-,20-17-,27-25-,28-26-,31-30-,34-33-,37-36-,60-57+
• InChIKey: ZGIGOMPJYIAXFQ-YTWPRVOSSA-N
• XLogP: 17.62
• TPSA: 175.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 58
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1190.83
LogP ≤ 5	17.62
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-[[(11Z,14Z)-2-hydroxyicosa-11,14-dienoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate?

The IUPAC name of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11Z,14Z)-2-hydroxyicosa-11,14-dienoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate (CID 164500476) is [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11Z,14Z)-2-hydroxyicosa-11,14-dienoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate.

What is the SMILES notation for [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11Z,14Z)-2-hydroxyicosa-11,14-dienoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate?

The canonical SMILES for [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11Z,14Z)-2-hydroxyicosa-11,14-dienoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC1C(OCC(NC(=O)C(O)CCCCCCCC/C=C\C/C=C\CCCCC)C(O)/C=C/CCCCCCCCCCCCC)OC(CO)C(O)C1O.

What is the InChIKey of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11Z,14Z)-2-hydroxyicosa-11,14-dienoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate?

The InChIKey is ZGIGOMPJYIAXFQ-YTWPRVOSSA-N. The full InChI is InChI=1S/C74H127NO10/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-41-44-47-50-53-56-59-62-69(79)85-72-71(81)70(80)68(63-76)84-74(72)83-64-65(66(77)60-57-54-51-48-45-42-24-21-18-15-12-9-6-3)75-73(82)67(78)61-58-55-52-49-46-43-40-28-26-23-20-17-14-11-8-5-2/h7,10,16-17,19-20,25-28,30-31,33-34,36-37,57,60,65-68,70-72,74,76-78,80-81H,4-6,8-9,11-15,18,21-24,29,32,35,38-56,58-59,61-64H2,1-3H3,(H,75,82)/b10-7-,19-16-,20-17-,27-25-,28-26-,31-30-,34-33-,37-36-,60-57+.

What are the key properties of [4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11Z,14Z)-2-hydroxyicosa-11,14-dienoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate?

[4,5-dihydroxy-2-[(E)-3-hydroxy-2-[[(11Z,14Z)-2-hydroxyicosa-11,14-dienoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate has a molecular weight of 1190.83 g/mol, XLogP of 17.62, 58 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-[[(11Z,14Z)-2-hydroxyicosa-11,14-dienoyl]amino]octadec-4-enoxy]-6-(hydroxymethyl)oxan-3-yl] (12Z,15Z,18Z,21Z,24Z,27Z)-triaconta-12,15,18,21,24,27-hexaenoate is sourced from PubChem (CID 164500476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).