[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

C43H78NO8P — CID 165255529

About [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate

[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate (PubChem CID 165255529) has the molecular formula C43H78NO8P and a molecular weight of 768.07 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• PubChem CID: 165255529
• Molecular Formula: C43H78NO8P
• Molecular Weight: 768.07 g/mol
• Exact Mass: 767.55
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCC/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)50-39-41(45)40-52-53(48,49)51-38-37-44-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,41,45H,3-10,15-16,20,22-40H2,1-2H3,(H,44,46)(H,48,49)/b13-11-,14-12-,19-17-,21-18-
• InChIKey: MLMNLHUCOIAYSW-QWRCKZSHSA-N
• XLogP: 11.55
• TPSA: 131.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 39
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.07
LogP ≤ 5	11.55
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-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate (CID 165255529) is [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCC/C=C\C/C=C\CCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

The InChIKey is MLMNLHUCOIAYSW-QWRCKZSHSA-N. The full InChI is InChI=1S/C43H78NO8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-43(47)50-39-41(45)40-52-53(48,49)51-38-37-44-42(46)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11-14,17-19,21,41,45H,3-10,15-16,20,22-40H2,1-2H3,(H,44,46)(H,48,49)/b13-11-,14-12-,19-17-,21-18-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate?

[2-hydroxy-3-[hydroxy-[2-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate has a molecular weight of 768.07 g/mol, XLogP of 11.55, 39 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-[[(9Z,12Z)-octadeca-9,12-dienoyl]amino]ethoxy]phosphoryl]oxypropyl] (11Z,14Z)-icosa-11,14-dienoate is sourced from PubChem (CID 165255529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).