[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate

C51H96O15P2 — CID 165192410

About [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate (PubChem CID 165192410) has the molecular formula C51H96O15P2 and a molecular weight of 1011.26 g/mol. Its IUPAC name is [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate.

Molecular Properties

• Compound Name: [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate
• PubChem CID: 165192410
• Molecular Formula: C51H96O15P2
• Molecular Weight: 1011.26 g/mol
• Exact Mass: 1010.62
• IUPAC Name: [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H96O15P2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-51(56)62-42-48(53)44-64-68(59,60)66-46-49(54)45-65-67(57,58)63-43-47(52)41-61-50(55)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,47-49,52-54H,3-11,13,15-17,19,21-24,26,28-46H2,1-2H3,(H,57,58)(H,59,60)/b14-12-,20-18-,27-25-
• InChIKey: BUQWKYLWEMZJCG-YLWSDVAHSA-N
• XLogP: 12.61
• TPSA: 224.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 51
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.26
LogP ≤ 5	12.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate?

The IUPAC name of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate (CID 165192410) is [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate.

What is the SMILES notation for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate?

The canonical SMILES for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate?

The InChIKey is BUQWKYLWEMZJCG-YLWSDVAHSA-N. The full InChI is InChI=1S/C51H96O15P2/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-51(56)62-42-48(53)44-64-68(59,60)66-46-49(54)45-65-67(57,58)63-43-47(52)41-61-50(55)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,47-49,52-54H,3-11,13,15-17,19,21-24,26,28-46H2,1-2H3,(H,57,58)(H,59,60)/b14-12-,20-18-,27-25-.

What are the key properties of [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate?

[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate has a molecular weight of 1011.26 g/mol, XLogP of 12.61, 51 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-hydroxy-3-[hydroxy-[2-hydroxy-3-[hydroxy-[2-hydroxy-3-[(8Z,11Z,14Z)-icosa-8,11,14-trienoyl]oxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] docosanoate is sourced from PubChem (CID 165192410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).