[1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate

C57H107O12P — CID 165200194

About [1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate

[1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate (PubChem CID 165200194) has the molecular formula C57H107O12P and a molecular weight of 1015.44 g/mol. Its IUPAC name is [1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate.

Molecular Properties

• Compound Name: [1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate
• PubChem CID: 165200194
• Molecular Formula: C57H107O12P
• Molecular Weight: 1015.44 g/mol
• Exact Mass: 1014.75
• IUPAC Name: [1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C57H107O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-32-34-36-38-40-42-44-46-51(58)68-50(49-67-70(64,65)69-57-55(62)53(60)52(59)54(61)56(57)63)48-66-47-45-43-41-39-37-35-33-31-29-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,26-27,50,52-57,59-63H,3-14,16,18-20,22,24-25,28-49H2,1-2H3,(H,64,65)/b17-15-,23-21-,27-26-
• InChIKey: CZGRAJYPNBEWAK-YPJBPQJESA-N
• XLogP: 13.77
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 50
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1015.44
LogP ≤ 5	13.77
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-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The IUPAC name of [1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate (CID 165200194) is [1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate.

What is the SMILES notation for [1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The canonical SMILES for [1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

What is the InChIKey of [1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The InChIKey is CZGRAJYPNBEWAK-YPJBPQJESA-N. The full InChI is InChI=1S/C57H107O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-32-34-36-38-40-42-44-46-51(58)68-50(49-67-70(64,65)69-57-55(62)53(60)52(59)54(61)56(57)63)48-66-47-45-43-41-39-37-35-33-31-29-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,26-27,50,52-57,59-63H,3-14,16,18-20,22,24-25,28-49H2,1-2H3,(H,64,65)/b17-15-,23-21-,27-26-.

What are the key properties of [1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

[1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate has a molecular weight of 1015.44 g/mol, XLogP of 13.77, 50 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-docosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate is sourced from PubChem (CID 165200194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).