[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propan-2-yl] tridecanoate

C46H85O12P — CID 165250838

About [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propan-2-yl] tridecanoate

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propan-2-yl] tridecanoate (PubChem CID 165250838) has the molecular formula C46H85O12P and a molecular weight of 861.15 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propan-2-yl] tridecanoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propan-2-yl] tridecanoate
• PubChem CID: 165250838
• Molecular Formula: C46H85O12P
• Molecular Weight: 861.15 g/mol
• Exact Mass: 860.58
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propan-2-yl] tridecanoate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCC
• InChI: InChI=1S/C46H85O12P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-55-37-39(57-40(47)35-33-31-29-27-14-12-10-8-6-4-2)38-56-59(53,54)58-46-44(51)42(49)41(48)43(50)45(46)52/h15-16,18-19,21-22,39,41-46,48-52H,3-14,17,20,23-38H2,1-2H3,(H,53,54)/b16-15-,19-18-,22-21-
• InChIKey: LSTHXYXOHPYSFL-WZUSAPNISA-N
• XLogP: 9.48
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 39
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	861.15
LogP ≤ 5	9.48
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-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propan-2-yl] tridecanoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propan-2-yl] tridecanoate (CID 165250838) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propan-2-yl] tridecanoate.

What is the SMILES notation for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propan-2-yl] tridecanoate?

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propan-2-yl] tridecanoate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCC.

What is the InChIKey of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propan-2-yl] tridecanoate?

The InChIKey is LSTHXYXOHPYSFL-WZUSAPNISA-N. The full InChI is InChI=1S/C46H85O12P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-55-37-39(57-40(47)35-33-31-29-27-14-12-10-8-6-4-2)38-56-59(53,54)58-46-44(51)42(49)41(48)43(50)45(46)52/h15-16,18-19,21-22,39,41-46,48-52H,3-14,17,20,23-38H2,1-2H3,(H,53,54)/b16-15-,19-18-,22-21-.

What are the key properties of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propan-2-yl] tridecanoate?

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propan-2-yl] tridecanoate has a molecular weight of 861.15 g/mol, XLogP of 9.48, 39 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-[(10Z,13Z,16Z)-tetracosa-10,13,16-trienoxy]propan-2-yl] tridecanoate is sourced from PubChem (CID 165250838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).