[(2S)-1-henicosanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate

C52H93O13P — CID 134779280

About [(2S)-1-henicosanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate

[(2S)-1-henicosanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate (PubChem CID 134779280) has the molecular formula C52H93O13P and a molecular weight of 957.28 g/mol. Its IUPAC name is [(2S)-1-henicosanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate.

Molecular Properties

• Compound Name: [(2S)-1-henicosanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
• PubChem CID: 134779280
• Molecular Formula: C52H93O13P
• Molecular Weight: 957.28 g/mol
• Exact Mass: 956.64
• IUPAC Name: [(2S)-1-henicosanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O
• InChI: InChI=1S/C52H93O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(54)64-44(43-63-66(60,61)65-52-50(58)48(56)47(55)49(57)51(52)59)42-62-45(53)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,44,47-52,55-59H,3-10,12,14-16,18,20-22,24,26-28,30,32-43H2,1-2H3,(H,60,61)/b13-11+,19-17+,25-23+,31-29+/t44-,47?,48-,49?,50?,51?,52?/m0/s1
• InChIKey: XPDFLEVFROWPRU-CZZBLDEFSA-N
• XLogP: 11.12
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 43
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	957.28
LogP ≤ 5	11.12
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 [(2S)-1-henicosanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate?

The IUPAC name of [(2S)-1-henicosanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate (CID 134779280) is [(2S)-1-henicosanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate.

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

The canonical SMILES for [(2S)-1-henicosanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate is CCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O.

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

The InChIKey is XPDFLEVFROWPRU-CZZBLDEFSA-N. The full InChI is InChI=1S/C52H93O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(54)64-44(43-63-66(60,61)65-52-50(58)48(56)47(55)49(57)51(52)59)42-62-45(53)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,23,25,29,31,44,47-52,55-59H,3-10,12,14-16,18,20-22,24,26-28,30,32-43H2,1-2H3,(H,60,61)/b13-11+,19-17+,25-23+,31-29+/t44-,47?,48-,49?,50?,51?,52?/m0/s1.

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

[(2S)-1-henicosanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate has a molecular weight of 957.28 g/mol, XLogP of 11.12, 43 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-henicosanoyloxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (7E,10E,13E,16E)-docosa-7,10,13,16-tetraenoate is sourced from PubChem (CID 134779280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).