[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate

C55H92NO8P — CID 165204477

IUPAC[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C55H92NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-29-31-33-35-37-39-41-43-45-47-54(58)56-49-50-63-65(60,61)64-52-53(57)51-62-55(59)48-46-44-42-40-38-36-34-32-30-27-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,24,27,32,34,38,40,44,46,53,57H,3-5,7,9-10,15-16,21-23,25-26,28-31,33,35-37,39,41-43,45,47-52H2,1-2H3,(H,56,58)(H,60,61)/b8-6-,13-11-,14-12-,19-17-,20-18-,27-24-,34-32-,40-38-,46-44-
InChIKeyDQOIASAUZKRJHV-PEUBAFNLSA-N
MW926.31 g/mol
LogP15.11
Rot. Bonds46

About [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate

[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate (PubChem CID 165204477) has the molecular formula C55H92NO8P and a molecular weight of 926.31 g/mol. Its IUPAC name is [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate.

Molecular Properties

Compound Name[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate
PubChem CID165204477
Molecular FormulaC55H92NO8P
Molecular Weight926.31 g/mol
Exact Mass925.66
IUPAC Name[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C55H92NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-29-31-33-35-37-39-41-43-45-47-54(58)56-49-50-63-65(60,61)64-52-53(57)51-62-55(59)48-46-44-42-40-38-36-34-32-30-27-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,24,27,32,34,38,40,44,46,53,57H,3-5,7,9-10,15-16,21-23,25-26,28-31,33,35-37,39,41-43,45,47-52H2,1-2H3,(H,56,58)(H,60,61)/b8-6-,13-11-,14-12-,19-17-,20-18-,27-24-,34-32-,40-38-,46-44-
InChIKeyDQOIASAUZKRJHV-PEUBAFNLSA-N
XLogP15.11
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds46
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500926.31
LogP ≤ 515.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate with MolForge

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Related Compounds

[2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate
CID 165218186
[2-hydroxy-3-[hydroxy-[2-[[(Z)-tetradec-9-enoyl]amino]ethoxy]phosphoryl]oxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate
CID 165265091
[2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
CID 165322160
[3-[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (Z)-heptadec-9-enoate
CID 165292593
[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z,15Z,18Z,21Z)-tetracosa-9,12,15,18,21-pentaenoyl]amino]ethoxy]phosphoryl]oxypropyl] henicosanoate
CID 165202069
[3-[2-(hexacosanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 165331636
[2-hydroxy-3-[hydroxy-[2-[[(15Z,18Z)-tetracosa-15,18-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 165226224
[3-[2-[[(Z)-heptadec-9-enoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 165206783
[2-hydroxy-3-[hydroxy-[2-(undecanoylamino)ethoxy]phosphoryl]oxypropyl] (6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-6,9,12,15,18,21-hexaenoate
CID 165194635
[2-hydroxy-3-[hydroxy-[2-[[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]amino]ethoxy]phosphoryl]oxypropyl] decanoate
CID 165217587
[3-[2-[[(8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-8,11,14,17,20,23-hexaenoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] nonadecanoate
CID 165306765
[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-nonadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
CID 165224244

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate?
The IUPAC name of [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate (CID 165204477) is [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate.
What is the SMILES notation for [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate?
The canonical SMILES for [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate?
The InChIKey is DQOIASAUZKRJHV-PEUBAFNLSA-N. The full InChI is InChI=1S/C55H92NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-29-31-33-35-37-39-41-43-45-47-54(58)56-49-50-63-65(60,61)64-52-53(57)51-62-55(59)48-46-44-42-40-38-36-34-32-30-27-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,24,27,32,34,38,40,44,46,53,57H,3-5,7,9-10,15-16,21-23,25-26,28-31,33,35-37,39,41-43,45,47-52H2,1-2H3,(H,56,58)(H,60,61)/b8-6-,13-11-,14-12-,19-17-,20-18-,27-24-,34-32-,40-38-,46-44-.
What are the key properties of [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate?
[3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate has a molecular weight of 926.31 g/mol, XLogP of 15.11, 46 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-hydroxypropyl] (3Z,6Z,9Z,12Z,15Z,18Z,21Z)-tetracosa-3,6,9,12,15,18,21-heptaenoate is sourced from PubChem (CID 165204477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).