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

C53H99O12P — CID 165296990

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecoxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate (PubChem CID 165296990) has the molecular formula C53H99O12P and a molecular weight of 959.34 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecoxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecoxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate
• PubChem CID: 165296990
• Molecular Formula: C53H99O12P
• Molecular Weight: 959.34 g/mol
• Exact Mass: 958.69
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecoxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate
• SMILES: CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C53H99O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-47(54)64-46(45-63-66(60,61)65-53-51(58)49(56)48(55)50(57)52(53)59)44-62-43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,24-25,46,48-53,55-59H,3-14,16,18-20,23,26-45H2,1-2H3,(H,60,61)/b17-15-,22-21-,25-24-
• InChIKey: STPIUXGFYVIDKI-RHQOMKGKSA-N
• XLogP: 12.21
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 46
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	959.34
LogP ≤ 5	12.21
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] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecoxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate (CID 165296990) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecoxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate.

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

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecoxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate is CCCCCCC/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=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] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate?

The InChIKey is STPIUXGFYVIDKI-RHQOMKGKSA-N. The full InChI is InChI=1S/C53H99O12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-47(54)64-46(45-63-66(60,61)65-53-51(58)49(56)48(55)50(57)52(53)59)44-62-43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h15,17,21-22,24-25,46,48-53,55-59H,3-14,16,18-20,23,26-45H2,1-2H3,(H,60,61)/b17-15-,22-21-,25-24-.

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

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-octadecoxypropan-2-yl] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate has a molecular weight of 959.34 g/mol, XLogP of 12.21, 46 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] (12Z,15Z,18Z)-hexacosa-12,15,18-trienoate is sourced from PubChem (CID 165296990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).