[3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12-dienoate

C45H77O13P — CID 74413313

About [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12-dienoate

[3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12-dienoate (PubChem CID 74413313) has the molecular formula C45H77O13P and a molecular weight of 857.07 g/mol. Its IUPAC name is [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12-dienoate.

Molecular Properties

• Compound Name: [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12-dienoate
• PubChem CID: 74413313
• Molecular Formula: C45H77O13P
• Molecular Weight: 857.07 g/mol
• Exact Mass: 856.51
• IUPAC Name: [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12-dienoate
• SMILES: CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,37,40-45,48-52H,3-5,7,9-10,15-16,21-36H2,1-2H3,(H,53,54)
• InChIKey: WMMFFYJKTYDOCO-UHFFFAOYSA-N
• XLogP: 8.16
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	857.07
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12-dienoate?

The IUPAC name of [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12-dienoate (CID 74413313) is [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12-dienoate.

What is the SMILES notation for [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12-dienoate?

The canonical SMILES for [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12-dienoate is CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12-dienoate?

The InChIKey is WMMFFYJKTYDOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H77O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-20,37,40-45,48-52H,3-5,7,9-10,15-16,21-36H2,1-2H3,(H,53,54).

What are the key properties of [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12-dienoate?

[3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12-dienoate has a molecular weight of 857.07 g/mol, XLogP of 8.16, 35 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-2-octadeca-9,12,15-trienoyloxypropyl] octadeca-9,12-dienoate is sourced from PubChem (CID 74413313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).