[(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate

C57H97O13P — CID 134786148

About [(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate

[(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate (PubChem CID 134786148) has the molecular formula C57H97O13P and a molecular weight of 1021.36 g/mol. Its IUPAC name is [(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate.

Molecular Properties

• Compound Name: [(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate
• PubChem CID: 134786148
• Molecular Formula: C57H97O13P
• Molecular Weight: 1021.36 g/mol
• Exact Mass: 1020.67
• IUPAC Name: [(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate
• SMILES: CC/C=C/C/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)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC
• InChI: InChI=1S/C57H97O13P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-51(59)69-49(48-68-71(65,66)70-57-55(63)53(61)52(60)54(62)56(57)64)47-67-50(58)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,27,29-30,32-33,35,38,40,49,52-57,60-64H,3-5,7,9-11,13,15-17,19,21-26,28,31,34,36-37,39,41-48H2,1-2H3,(H,65,66)/b8-6+,14-12+,20-18+,29-27+,32-30+,35-33+,40-38+/t49-,52?,53-,54?,55?,56?,57?/m1/s1
• InChIKey: ZZPKLYULOJBNFW-GTAMSUBBSA-N
• XLogP: 12.40
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 45
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1021.36
LogP ≤ 5	12.40
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,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

The IUPAC name of [(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate (CID 134786148) is [(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate.

What is the SMILES notation for [(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

The canonical SMILES for [(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate is CC/C=C/C/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)CCC/C=C/CC/C=C/CCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

The InChIKey is ZZPKLYULOJBNFW-GTAMSUBBSA-N. The full InChI is InChI=1S/C57H97O13P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-28-30-32-34-36-38-40-42-44-46-51(59)69-49(48-68-71(65,66)70-57-55(63)53(61)52(60)54(62)56(57)64)47-67-50(58)45-43-41-39-37-35-33-31-29-27-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,27,29-30,32-33,35,38,40,49,52-57,60-64H,3-5,7,9-11,13,15-17,19,21-26,28,31,34,36-37,39,41-48H2,1-2H3,(H,65,66)/b8-6+,14-12+,20-18+,29-27+,32-30+,35-33+,40-38+/t49-,52?,53-,54?,55?,56?,57?/m1/s1.

What are the key properties of [(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate?

[(2R)-1-[(7E,10E,13E,16E,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate has a molecular weight of 1021.36 g/mol, XLogP of 12.40, 45 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,19E)-docosa-7,10,13,16,19-pentaenoyl]oxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (5E,9E)-hexacosa-5,9-dienoate is sourced from PubChem (CID 134786148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).