[2-docosa-7,10,13,16,19-pentaenoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentacosanoate

C56H99O13P — CID 133035683

About [2-docosa-7,10,13,16,19-pentaenoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentacosanoate

[2-docosa-7,10,13,16,19-pentaenoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentacosanoate (PubChem CID 133035683) has the molecular formula C56H99O13P and a molecular weight of 1011.37 g/mol. Its IUPAC name is [2-docosa-7,10,13,16,19-pentaenoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentacosanoate.

Molecular Properties

• Compound Name: [2-docosa-7,10,13,16,19-pentaenoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentacosanoate
• PubChem CID: 133035683
• Molecular Formula: C56H99O13P
• Molecular Weight: 1011.37 g/mol
• Exact Mass: 1010.68
• IUPAC Name: [2-docosa-7,10,13,16,19-pentaenoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentacosanoate
• SMILES: CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C56H99O13P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-32-34-36-38-40-42-44-49(57)66-46-48(47-67-70(64,65)69-56-54(62)52(60)51(59)53(61)55(56)63)68-50(58)45-43-41-39-37-35-33-31-29-26-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,26,29,33,35,48,51-56,59-63H,3-5,7,9-11,13,15-17,19,21-25,27-28,30-32,34,36-47H2,1-2H3,(H,64,65)
• InChIKey: OAONRWRUUBMXBL-UHFFFAOYSA-N
• XLogP: 12.46
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 46
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1011.37
LogP ≤ 5	12.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-docosa-7,10,13,16,19-pentaenoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentacosanoate?

The IUPAC name of [2-docosa-7,10,13,16,19-pentaenoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentacosanoate (CID 133035683) is [2-docosa-7,10,13,16,19-pentaenoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentacosanoate.

What is the SMILES notation for [2-docosa-7,10,13,16,19-pentaenoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentacosanoate?

The canonical SMILES for [2-docosa-7,10,13,16,19-pentaenoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentacosanoate is CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [2-docosa-7,10,13,16,19-pentaenoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentacosanoate?

The InChIKey is OAONRWRUUBMXBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H99O13P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-27-28-30-32-34-36-38-40-42-44-49(57)66-46-48(47-67-70(64,65)69-56-54(62)52(60)51(59)53(61)55(56)63)68-50(58)45-43-41-39-37-35-33-31-29-26-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,26,29,33,35,48,51-56,59-63H,3-5,7,9-11,13,15-17,19,21-25,27-28,30-32,34,36-47H2,1-2H3,(H,64,65).

What are the key properties of [2-docosa-7,10,13,16,19-pentaenoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentacosanoate?

[2-docosa-7,10,13,16,19-pentaenoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentacosanoate has a molecular weight of 1011.37 g/mol, XLogP of 12.46, 46 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-docosa-7,10,13,16,19-pentaenoyloxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropyl] pentacosanoate is sourced from PubChem (CID 133035683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).