[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tricosoxypropan-2-yl] (Z)-hexadec-9-enoate

C48H93O12P — CID 165288247

About [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tricosoxypropan-2-yl] (Z)-hexadec-9-enoate

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tricosoxypropan-2-yl] (Z)-hexadec-9-enoate (PubChem CID 165288247) has the molecular formula C48H93O12P and a molecular weight of 893.23 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tricosoxypropan-2-yl] (Z)-hexadec-9-enoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tricosoxypropan-2-yl] (Z)-hexadec-9-enoate
• PubChem CID: 165288247
• Molecular Formula: C48H93O12P
• Molecular Weight: 893.23 g/mol
• Exact Mass: 892.64
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tricosoxypropan-2-yl] (Z)-hexadec-9-enoate
• SMILES: CCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C48H93O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-57-39-41(40-58-61(55,56)60-48-46(53)44(51)43(50)45(52)47(48)54)59-42(49)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h14,16,41,43-48,50-54H,3-13,15,17-40H2,1-2H3,(H,55,56)/b16-14-
• InChIKey: RLEAORWVGVRLNC-PEZBUJJGSA-N
• XLogP: 10.70
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 43
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	893.23
LogP ≤ 5	10.70
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-tricosoxypropan-2-yl] (Z)-hexadec-9-enoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tricosoxypropan-2-yl] (Z)-hexadec-9-enoate (CID 165288247) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tricosoxypropan-2-yl] (Z)-hexadec-9-enoate.

What is the SMILES notation for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tricosoxypropan-2-yl] (Z)-hexadec-9-enoate?

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tricosoxypropan-2-yl] (Z)-hexadec-9-enoate is CCCCCC/C=C\CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCC)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-tricosoxypropan-2-yl] (Z)-hexadec-9-enoate?

The InChIKey is RLEAORWVGVRLNC-PEZBUJJGSA-N. The full InChI is InChI=1S/C48H93O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-30-32-34-36-38-57-39-41(40-58-61(55,56)60-48-46(53)44(51)43(50)45(52)47(48)54)59-42(49)37-35-33-31-29-27-25-16-14-12-10-8-6-4-2/h14,16,41,43-48,50-54H,3-13,15,17-40H2,1-2H3,(H,55,56)/b16-14-.

What are the key properties of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tricosoxypropan-2-yl] (Z)-hexadec-9-enoate?

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tricosoxypropan-2-yl] (Z)-hexadec-9-enoate has a molecular weight of 893.23 g/mol, XLogP of 10.70, 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-tricosoxypropan-2-yl] (Z)-hexadec-9-enoate is sourced from PubChem (CID 165288247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).