[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-hexacos-5-enoate

C55H95O13P — CID 134754137

About [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-hexacos-5-enoate

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-hexacos-5-enoate (PubChem CID 134754137) has the molecular formula C55H95O13P and a molecular weight of 995.33 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-hexacos-5-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-hexacos-5-enoate
• PubChem CID: 134754137
• Molecular Formula: C55H95O13P
• Molecular Weight: 995.33 g/mol
• Exact Mass: 994.65
• IUPAC Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-hexacos-5-enoate
• SMILES: CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C55H95O13P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-49(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)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,29,31,35-38,47,50-55,58-62H,3-5,7,9-11,13,15-17,19,21-28,30,32-34,39-46H2,1-2H3,(H,63,64)/b8-6+,14-12+,20-18+,31-29+,37-35+,38-36+/t47-,50?,51-,52?,53?,54?,55?/m1/s1
• InChIKey: NYIITFSMRYTMMD-CXNWVUSLSA-N
• XLogP: 11.84
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 44
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	995.33
LogP ≤ 5	11.84
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-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-hexacos-5-enoate?

The IUPAC name of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-hexacos-5-enoate (CID 134754137) is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-hexacos-5-enoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-hexacos-5-enoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-hexacos-5-enoate is CC/C=C/C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-hexacos-5-enoate?

The InChIKey is NYIITFSMRYTMMD-CXNWVUSLSA-N. The full InChI is InChI=1S/C55H95O13P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-42-44-49(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)43-41-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,29,31,35-38,47,50-55,58-62H,3-5,7,9-11,13,15-17,19,21-28,30,32-34,39-46H2,1-2H3,(H,63,64)/b8-6+,14-12+,20-18+,31-29+,37-35+,38-36+/t47-,50?,51-,52?,53?,54?,55?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-hexacos-5-enoate?

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-hexacos-5-enoate has a molecular weight of 995.33 g/mol, XLogP of 11.84, 44 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxypropan-2-yl] (E)-hexacos-5-enoate is sourced from PubChem (CID 134754137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).