[(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tetracosanoate

C55H99O13P — CID 134734669

About [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tetracosanoate

[(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tetracosanoate (PubChem CID 134734669) has the molecular formula C55H99O13P and a molecular weight of 999.36 g/mol. Its IUPAC name is [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tetracosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tetracosanoate
• PubChem CID: 134734669
• Molecular Formula: C55H99O13P
• Molecular Weight: 999.36 g/mol
• Exact Mass: 998.68
• IUPAC Name: [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tetracosanoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H99O13P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(57)67-47(46-66-69(63,64)68-55-53(61)51(59)50(58)52(60)54(55)62)45-65-48(56)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,31,33,47,50-55,58-62H,3-11,13,15-17,19,21-24,26,28-30,32,34-46H2,1-2H3,(H,63,64)/b14-12+,20-18+,27-25+,33-31+/t47-,50?,51-,52?,53?,54?,55?/m1/s1
• InChIKey: HDDCKWGNIIZNOC-ZGDKWAFWSA-N
• XLogP: 12.29
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 46
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	999.36
LogP ≤ 5	12.29
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 [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tetracosanoate?

The IUPAC name of [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tetracosanoate (CID 134734669) is [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tetracosanoate.

What is the SMILES notation for [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tetracosanoate?

The canonical SMILES for [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tetracosanoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tetracosanoate?

The InChIKey is HDDCKWGNIIZNOC-ZGDKWAFWSA-N. The full InChI is InChI=1S/C55H99O13P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(57)67-47(46-66-69(63,64)68-55-53(61)51(59)50(58)52(60)54(55)62)45-65-48(56)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,31,33,47,50-55,58-62H,3-11,13,15-17,19,21-24,26,28-30,32,34-46H2,1-2H3,(H,63,64)/b14-12+,20-18+,27-25+,33-31+/t47-,50?,51-,52?,53?,54?,55?/m1/s1.

What are the key properties of [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tetracosanoate?

[(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tetracosanoate has a molecular weight of 999.36 g/mol, XLogP of 12.29, 46 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[(7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] tetracosanoate is sourced from PubChem (CID 134734669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).