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

C61H115O12P — CID 165205333

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

[1-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate (PubChem CID 165205333) has the molecular formula C61H115O12P and a molecular weight of 1071.55 g/mol. Its IUPAC name is [1-hexacosoxy-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-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate
• PubChem CID: 165205333
• Molecular Formula: C61H115O12P
• Molecular Weight: 1071.55 g/mol
• Exact Mass: 1070.81
• IUPAC Name: [1-hexacosoxy-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(COCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C61H115O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-70-52-54(53-71-74(68,69)73-61-59(66)57(64)56(63)58(65)60(61)67)72-55(62)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h16,18,22,24,28,30,54,56-61,63-67H,3-15,17,19-21,23,25-27,29,31-53H2,1-2H3,(H,68,69)/b18-16-,24-22-,30-28-
• InChIKey: DTWAYMLZBPXIBG-FQQNHZGCSA-N
• XLogP: 15.33
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 54
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1071.55
LogP ≤ 5	15.33
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-hexacosoxy-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-hexacosoxy-3-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate (CID 165205333) is [1-hexacosoxy-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-hexacosoxy-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-hexacosoxy-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(COCCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O.

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

The InChIKey is DTWAYMLZBPXIBG-FQQNHZGCSA-N. The full InChI is InChI=1S/C61H115O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-70-52-54(53-71-74(68,69)73-61-59(66)57(64)56(63)58(65)60(61)67)72-55(62)50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h16,18,22,24,28,30,54,56-61,63-67H,3-15,17,19-21,23,25-27,29,31-53H2,1-2H3,(H,68,69)/b18-16-,24-22-,30-28-.

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

[1-hexacosoxy-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 1071.55 g/mol, XLogP of 15.33, 54 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-hexacosoxy-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 165205333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).