[(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

C49H80O18P2 — CID 156983464

About [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate

[(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (PubChem CID 156983464) has the molecular formula C49H80O18P2 and a molecular weight of 1019.11 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• PubChem CID: 156983464
• Molecular Formula: C49H80O18P2
• Molecular Weight: 1019.11 g/mol
• Exact Mass: 1018.48
• IUPAC Name: [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\[C@@H](O)C/C=C\CCCCC
• InChI: InChI=1S/C49H80O18P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-29-35-42(52)63-37-41(38-64-69(61,62)67-49-46(56)44(54)45(55)48(47(49)57)66-68(58,59)60)65-43(53)36-30-34-40(51)33-28-25-24-27-32-39(50)31-26-22-10-8-6-4-2/h5,7,11-12,14-15,17-18,22,24-28,32-33,39-41,44-51,54-57H,3-4,6,8-10,13,16,19-21,23,29-31,34-38H2,1-2H3,(H,61,62)(H2,58,59,60)/b7-5-,12-11-,15-14-,18-17-,25-24+,26-22-,32-27+,33-28-/t39-,40-,41+,44?,45?,46?,47?,48+,49-/m0/s1
• InChIKey: AZGDJDVODLZRJF-ZRYZTISRSA-N
• XLogP: 7.11
• TPSA: 296.50 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 38
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1019.11
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The IUPAC name of [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate (CID 156983464) is [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@H]1C(O)C(O)C(O)[C@@H](OP(=O)(O)O)C1O)OC(=O)CCC[C@@H](O)/C=C\C=C\C=C\[C@@H](O)C/C=C\CCCCC.

What is the InChIKey of [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

The InChIKey is AZGDJDVODLZRJF-ZRYZTISRSA-N. The full InChI is InChI=1S/C49H80O18P2/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-29-35-42(52)63-37-41(38-64-69(61,62)67-49-46(56)44(54)45(55)48(47(49)57)66-68(58,59)60)65-43(53)36-30-34-40(51)33-28-25-24-27-32-39(50)31-26-22-10-8-6-4-2/h5,7,11-12,14-15,17-18,22,24-28,32-33,39-41,44-51,54-57H,3-4,6,8-10,13,16,19-21,23,29-31,34-38H2,1-2H3,(H,61,62)(H2,58,59,60)/b7-5-,12-11-,15-14-,18-17-,25-24+,26-22-,32-27+,33-28-/t39-,40-,41+,44?,45?,46?,47?,48+,49-/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate?

[(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate has a molecular weight of 1019.11 g/mol, XLogP of 7.11, 38 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(1S,5R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (5R,6Z,8E,10E,12S,14Z)-5,12-dihydroxyicosa-6,8,10,14-tetraenoate is sourced from PubChem (CID 156983464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).