[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] hexacosanoate

C53H97O13P — CID 134750489

About [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] hexacosanoate

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] hexacosanoate (PubChem CID 134750489) has the molecular formula C53H97O13P and a molecular weight of 973.32 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] hexacosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] hexacosanoate
• PubChem CID: 134750489
• Molecular Formula: C53H97O13P
• Molecular Weight: 973.32 g/mol
• Exact Mass: 972.67
• IUPAC Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] hexacosanoate
• SMILES: CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C53H97O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-47(55)65-45(44-64-67(61,62)66-53-51(59)49(57)48(56)50(58)52(53)60)43-63-46(54)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h12,14,18,27,31,33,45,48-53,56-60H,3-11,13,15-17,19-26,28-30,32,34-44H2,1-2H3,(H,61,62)/b14-12+,27-18+,33-31+/t45-,48?,49-,50?,51?,52?,53?/m1/s1
• InChIKey: MRJHJHGRSOHVGV-ZXMTVPRCSA-N
• XLogP: 11.73
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 45
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	973.32
LogP ≤ 5	11.73
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-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] hexacosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] hexacosanoate (CID 134750489) is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] hexacosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] hexacosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] hexacosanoate is CCCCC/C=C/C/C=C/C/C=C/CCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] hexacosanoate?

The InChIKey is MRJHJHGRSOHVGV-ZXMTVPRCSA-N. The full InChI is InChI=1S/C53H97O13P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-38-40-42-47(55)65-45(44-64-67(61,62)66-53-51(59)49(57)48(56)50(58)52(53)60)43-63-46(54)41-39-37-35-33-31-29-27-18-16-14-12-10-8-6-4-2/h12,14,18,27,31,33,45,48-53,56-60H,3-11,13,15-17,19-26,28-30,32,34-44H2,1-2H3,(H,61,62)/b14-12+,27-18+,33-31+/t45-,48?,49-,50?,51?,52?,53?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] hexacosanoate?

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] hexacosanoate has a molecular weight of 973.32 g/mol, XLogP of 11.73, 45 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-[(6E,9E,12E)-octadeca-6,9,12-trienoyl]oxypropan-2-yl] hexacosanoate is sourced from PubChem (CID 134750489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).