[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] icosanoate

C47H91O12P — CID 52928554

About [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] icosanoate

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] icosanoate (PubChem CID 52928554) has the molecular formula C47H91O12P and a molecular weight of 879.21 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] icosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] icosanoate
• PubChem CID: 52928554
• Molecular Formula: C47H91O12P
• Molecular Weight: 879.21 g/mol
• Exact Mass: 878.62
• IUPAC Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] icosanoate
• SMILES: CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C47H91O12P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(48)58-40(39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53)38-56-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h35,37,40,42-47,49-53H,3-34,36,38-39H2,1-2H3,(H,54,55)/b37-35-/t40-,42?,43-,44?,45?,46?,47?/m1/s1
• InChIKey: IICNBSWOYHPBJM-SHVHUEHDSA-N
• XLogP: 10.66
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 42
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	879.21
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(Z)-octadec-1-enoxy]propan-2-yl] icosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] icosanoate (CID 52928554) is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] icosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] icosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] icosanoate is CCCCCCCCCCCCCCCC/C=C\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)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] icosanoate?

The InChIKey is IICNBSWOYHPBJM-SHVHUEHDSA-N. The full InChI is InChI=1S/C47H91O12P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-41(48)58-40(39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53)38-56-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h35,37,40,42-47,49-53H,3-34,36,38-39H2,1-2H3,(H,54,55)/b37-35-/t40-,42?,43-,44?,45?,46?,47?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] icosanoate?

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-octadec-1-enoxy]propan-2-yl] icosanoate has a molecular weight of 879.21 g/mol, XLogP of 10.66, 42 rotatable bonds, 6 hydrogen bond donors, and 11 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-[(Z)-octadec-1-enoxy]propan-2-yl] icosanoate is sourced from PubChem (CID 52928554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).