[3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosanoate

C59H109O23P — CID 162788606

About [3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosanoate

[3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosanoate (PubChem CID 162788606) has the molecular formula C59H109O23P and a molecular weight of 1217.47 g/mol. Its IUPAC name is [3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosanoate.

Molecular Properties

• Compound Name: [3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosanoate
• PubChem CID: 162788606
• Molecular Formula: C59H109O23P
• Molecular Weight: 1217.47 g/mol
• Exact Mass: 1216.71
• IUPAC Name: [3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosanoate
• SMILES: CCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C59H109O23P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-44(62)75-39-41(77-45(63)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)40-76-83(73,74)82-57-55(80-58-53(71)48(66)46(64)42(37-60)78-58)51(69)50(68)52(70)56(57)81-59-54(72)49(67)47(65)43(38-61)79-59/h14,16,41-43,46-61,64-72H,3-13,15,17-40H2,1-2H3,(H,73,74)
• InChIKey: XITXZPOOGUTNRU-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 367.81 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 22
• Rotatable Bonds: 47
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1217.47
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	22

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 [3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosanoate?

The IUPAC name of [3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosanoate (CID 162788606) is [3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosanoate.

What is the SMILES notation for [3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosanoate?

The canonical SMILES for [3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosanoate is CCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of [3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosanoate?

The InChIKey is XITXZPOOGUTNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H109O23P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-44(62)75-39-41(77-45(63)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2)40-76-83(73,74)82-57-55(80-58-53(71)48(66)46(64)42(37-60)78-58)51(69)50(68)52(70)56(57)81-59-54(72)49(67)47(65)43(38-61)79-59/h14,16,41-43,46-61,64-72H,3-13,15,17-40H2,1-2H3,(H,73,74).

What are the key properties of [3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosanoate?

[3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosanoate has a molecular weight of 1217.47 g/mol, XLogP of 5.49, 47 rotatable bonds, 12 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy-[3,4,5-trihydroxy-2,6-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]cyclohexyl]oxyphosphoryl]oxy-2-octadec-11-enoyloxypropyl] icosanoate is sourced from PubChem (CID 162788606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).