[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate

C55H103O13P — CID 134737456

About [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate (PubChem CID 134737456) has the molecular formula C55H103O13P and a molecular weight of 1003.39 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate
• PubChem CID: 134737456
• Molecular Formula: C55H103O13P
• Molecular Weight: 1003.39 g/mol
• Exact Mass: 1002.71
• IUPAC Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCC(=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/C55H103O13P/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/h18,20,36,38,47,50-55,58-62H,3-17,19,21-35,37,39-46H2,1-2H3,(H,63,64)/b20-18+,38-36+/t47-,50?,51-,52?,53?,54?,55?/m1/s1
• InChIKey: ICPMHUQZMOEZFO-ANQNZCEISA-N
• XLogP: 12.74
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 48
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1003.39
LogP ≤ 5	12.74
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-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate?

The IUPAC name of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate (CID 134737456) is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-icos-11-enoyl]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-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate is CCCCCCCC/C=C/CCCCCCCCCC(=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-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate?

The InChIKey is ICPMHUQZMOEZFO-ANQNZCEISA-N. The full InChI is InChI=1S/C55H103O13P/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/h18,20,36,38,47,50-55,58-62H,3-17,19,21-35,37,39-46H2,1-2H3,(H,63,64)/b20-18+,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-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate?

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate has a molecular weight of 1003.39 g/mol, XLogP of 12.74, 48 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-[(E)-icos-11-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate is sourced from PubChem (CID 134737456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).