[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

C47H85O12P — CID 52928579

About [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (PubChem CID 52928579) has the molecular formula C47H85O12P and a molecular weight of 873.16 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• PubChem CID: 52928579
• Molecular Formula: C47H85O12P
• Molecular Weight: 873.16 g/mol
• Exact Mass: 872.58
• IUPAC Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
• SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C47H85O12P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-56-38-40(39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53)58-41(48)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,35,37,40,42-47,49-53H,3-5,7,9-11,13,15-17,19-21,23-34,36,38-39H2,1-2H3,(H,54,55)/b8-6-,14-12-,22-18-,37-35-/t40-,42?,43-,44?,45?,46?,47?/m1/s1
• InChIKey: XULAJTFSBFGMOH-CMHCJJEUSA-N
• XLogP: 9.99
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	873.16
LogP ≤ 5	9.99
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': '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-[(Z)-icos-1-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The IUPAC name of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate (CID 52928579) is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O.

What is the InChIKey of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

The InChIKey is XULAJTFSBFGMOH-CMHCJJEUSA-N. The full InChI is InChI=1S/C47H85O12P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-37-56-38-40(39-57-60(54,55)59-47-45(52)43(50)42(49)44(51)46(47)53)58-41(48)36-34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,35,37,40,42-47,49-53H,3-5,7,9-11,13,15-17,19-21,23-34,36,38-39H2,1-2H3,(H,54,55)/b8-6-,14-12-,22-18-,37-35-/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)-icos-1-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate?

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate has a molecular weight of 873.16 g/mol, XLogP of 9.99, 39 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)-icos-1-enoxy]propan-2-yl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate is sourced from PubChem (CID 52928579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).