[2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate

C51H82NO8P — CID 165270100

About [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate

[2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate (PubChem CID 165270100) has the molecular formula C51H82NO8P and a molecular weight of 868.19 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate
• PubChem CID: 165270100
• Molecular Formula: C51H82NO8P
• Molecular Weight: 868.19 g/mol
• Exact Mass: 867.58
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC
• InChI: InChI=1S/C51H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-51(55)58-47-49(53)48-60-61(56,57)59-46-45-52-50(54)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22-23,25-26,30,32,36,38,49,53H,3-4,9-10,15-16,21,24,27-29,31,33-35,37,39-48H2,1-2H3,(H,52,54)(H,56,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,23-22-,26-25-,32-30-,38-36-
• InChIKey: ORQKSRNAWAWKCS-KYPWIMEBSA-N
• XLogP: 13.32
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 41
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.19
LogP ≤ 5	13.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate (CID 165270100) is [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCC/C=C\C/C=C\C/C=C\CC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

The InChIKey is ORQKSRNAWAWKCS-KYPWIMEBSA-N. The full InChI is InChI=1S/C51H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-51(55)58-47-49(53)48-60-61(56,57)59-46-45-52-50(54)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22-23,25-26,30,32,36,38,49,53H,3-4,9-10,15-16,21,24,27-29,31,33-35,37,39-48H2,1-2H3,(H,52,54)(H,56,57)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,23-22-,26-25-,32-30-,38-36-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate?

[2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate has a molecular weight of 868.19 g/mol, XLogP of 13.32, 41 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[hydroxy-[2-[[(11Z,14Z,17Z)-icosa-11,14,17-trienoyl]amino]ethoxy]phosphoryl]oxypropyl] (5Z,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosa-5,8,11,14,17,20,23-heptaenoate is sourced from PubChem (CID 165270100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).