[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-icosanoyloxypropyl] (Z)-docos-11-enoate

C51H97O13P — CID 52928166

About [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-icosanoyloxypropyl] (Z)-docos-11-enoate

[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-icosanoyloxypropyl] (Z)-docos-11-enoate (PubChem CID 52928166) has the molecular formula C51H97O13P and a molecular weight of 949.30 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-icosanoyloxypropyl] (Z)-docos-11-enoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-icosanoyloxypropyl] (Z)-docos-11-enoate
• PubChem CID: 52928166
• Molecular Formula: C51H97O13P
• Molecular Weight: 949.30 g/mol
• Exact Mass: 948.67
• IUPAC Name: [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-icosanoyloxypropyl] (Z)-docos-11-enoate
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H97O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h21-22,43,46-51,54-58H,3-20,23-42H2,1-2H3,(H,59,60)/b22-21-/t43-,46?,47-,48?,49?,50?,51?/m1/s1
• InChIKey: CBZBMHHZWYRJLN-REWVCCOTSA-N
• XLogP: 11.40
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 45
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	949.30
LogP ≤ 5	11.40
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)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-icosanoyloxypropyl] (Z)-docos-11-enoate?

The IUPAC name of [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-icosanoyloxypropyl] (Z)-docos-11-enoate (CID 52928166) is [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-icosanoyloxypropyl] (Z)-docos-11-enoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-icosanoyloxypropyl] (Z)-docos-11-enoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-icosanoyloxypropyl] (Z)-docos-11-enoate is CCCCCCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-icosanoyloxypropyl] (Z)-docos-11-enoate?

The InChIKey is CBZBMHHZWYRJLN-REWVCCOTSA-N. The full InChI is InChI=1S/C51H97O13P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h21-22,43,46-51,54-58H,3-20,23-42H2,1-2H3,(H,59,60)/b22-21-/t43-,46?,47-,48?,49?,50?,51?/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-icosanoyloxypropyl] (Z)-docos-11-enoate?

[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-icosanoyloxypropyl] (Z)-docos-11-enoate has a molecular weight of 949.30 g/mol, XLogP of 11.40, 45 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-icosanoyloxypropyl] (Z)-docos-11-enoate is sourced from PubChem (CID 52928166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).