[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecoxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

C49H93O12P — CID 165201394

About [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecoxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecoxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (PubChem CID 165201394) has the molecular formula C49H93O12P and a molecular weight of 905.24 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecoxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecoxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• PubChem CID: 165201394
• Molecular Formula: C49H93O12P
• Molecular Weight: 905.24 g/mol
• Exact Mass: 904.64
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecoxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate
• SMILES: CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C49H93O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(50)60-42(41-59-62(56,57)61-49-47(54)45(52)44(51)46(53)48(49)55)40-58-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42,44-49,51-55H,3-10,12,14-16,18,20-41H2,1-2H3,(H,56,57)/b13-11-,19-17-
• InChIKey: DEASLDPYDLVOLW-OHNCOSGTSA-N
• XLogP: 10.87
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	905.24
LogP ≤ 5	10.87
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-octadecoxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecoxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate (CID 165201394) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecoxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate.

What is the SMILES notation for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecoxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecoxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is CCCCC/C=C\C/C=C\CCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)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-octadecoxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

The InChIKey is DEASLDPYDLVOLW-OHNCOSGTSA-N. The full InChI is InChI=1S/C49H93O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(50)60-42(41-59-62(56,57)61-49-47(54)45(52)44(51)46(53)48(49)55)40-58-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19,42,44-49,51-55H,3-10,12,14-16,18,20-41H2,1-2H3,(H,56,57)/b13-11-,19-17-.

What are the key properties of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecoxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate?

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecoxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate has a molecular weight of 905.24 g/mol, XLogP of 10.87, 43 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-octadecoxypropan-2-yl] (13Z,16Z)-docosa-13,16-dienoate is sourced from PubChem (CID 165201394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).