[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate

C47H89O12P — CID 165321510

About [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate (PubChem CID 165321510) has the molecular formula C47H89O12P and a molecular weight of 877.19 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate
• PubChem CID: 165321510
• Molecular Formula: C47H89O12P
• Molecular Weight: 877.19 g/mol
• Exact Mass: 876.61
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate
• SMILES: CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C47H89O12P/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/h17-20,40,42-47,49-53H,3-16,21-39H2,1-2H3,(H,54,55)/b19-17-,20-18-
• InChIKey: XHHIHBISFWCBNM-CLFAGFIQSA-N
• XLogP: 10.09
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 41
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	877.19
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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 [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate (CID 165321510) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate.

What is the SMILES notation for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate?

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate is CCCCCCCC/C=C\CCCCCCCCCC(=O)OC(COCCCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate?

The InChIKey is XHHIHBISFWCBNM-CLFAGFIQSA-N. The full InChI is InChI=1S/C47H89O12P/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/h17-20,40,42-47,49-53H,3-16,21-39H2,1-2H3,(H,54,55)/b19-17-,20-18-.

What are the key properties of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate?

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate has a molecular weight of 877.19 g/mol, XLogP of 10.09, 41 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(Z)-octadec-9-enoxy]propan-2-yl] (Z)-icos-11-enoate is sourced from PubChem (CID 165321510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).