[(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

C53H83O13P — CID 134757163

About [(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate

[(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate (PubChem CID 134757163) has the molecular formula C53H83O13P and a molecular weight of 959.21 g/mol. Its IUPAC name is [(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate.

Molecular Properties

• Compound Name: [(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
• PubChem CID: 134757163
• Molecular Formula: C53H83O13P
• Molecular Weight: 959.21 g/mol
• Exact Mass: 958.56
• IUPAC Name: [(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@@H](COC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O
• InChI: InChI=1S/C53H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(54)63-43-45(44-64-67(61,62)66-53-51(59)49(57)48(56)50(58)52(53)60)65-47(55)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,35,37,45,48-53,56-60H,3-5,7,9-10,15-16,21-22,27-28,33-34,36,38-44H2,1-2H3,(H,61,62)/b8-6+,13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+,37-35+/t45-,48?,49-,50?,51?,52?,53?/m0/s1
• InChIKey: PAGNAOXRECXPMM-QLYRTTCBSA-N
• XLogP: 10.17
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	959.21
LogP ≤ 5	10.17
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)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

The IUPAC name of [(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate (CID 134757163) is [(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate.

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

The canonical SMILES for [(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCCC(=O)O[C@@H](COC(=O)CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O.

What is the InChIKey of [(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate?

The InChIKey is PAGNAOXRECXPMM-QLYRTTCBSA-N. The full InChI is InChI=1S/C53H83O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-46(54)63-43-45(44-64-67(61,62)66-53-51(59)49(57)48(56)50(58)52(53)60)65-47(55)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,23-26,29-32,35,37,45,48-53,56-60H,3-5,7,9-10,15-16,21-22,27-28,33-34,36,38-44H2,1-2H3,(H,61,62)/b8-6+,13-11+,14-12+,19-17+,20-18+,25-23+,26-24+,31-29+,32-30+,37-35+/t45-,48?,49-,50?,51?,52?,53?/m0/s1.

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

[(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate has a molecular weight of 959.21 g/mol, XLogP of 10.17, 38 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (4E,7E,10E,13E,16E)-docosa-4,7,10,13,16-pentaenoate is sourced from PubChem (CID 134757163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).