[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexacos-15-enoate

C49H95O12P — CID 165252650

About [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexacos-15-enoate

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexacos-15-enoate (PubChem CID 165252650) has the molecular formula C49H95O12P and a molecular weight of 907.26 g/mol. Its IUPAC name is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexacos-15-enoate.

Molecular Properties

• Compound Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexacos-15-enoate
• PubChem CID: 165252650
• Molecular Formula: C49H95O12P
• Molecular Weight: 907.26 g/mol
• Exact Mass: 906.66
• IUPAC Name: [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexacos-15-enoate
• SMILES: CCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O
• InChI: InChI=1S/C49H95O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-43(50)60-42(40-58-39-37-35-33-31-29-16-14-12-10-8-6-4-2)41-59-62(56,57)61-49-47(54)45(52)44(51)46(53)48(49)55/h19-20,42,44-49,51-55H,3-18,21-41H2,1-2H3,(H,56,57)/b20-19-
• InChIKey: MAFVPCPMFKXVJG-VXPUYCOJSA-N
• XLogP: 11.09
• TPSA: 192.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 44
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	907.26
LogP ≤ 5	11.09
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-tetradecoxypropan-2-yl] (Z)-hexacos-15-enoate?

The IUPAC name of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexacos-15-enoate (CID 165252650) is [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexacos-15-enoate.

What is the SMILES notation for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexacos-15-enoate?

The canonical SMILES for [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexacos-15-enoate is CCCCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)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-tetradecoxypropan-2-yl] (Z)-hexacos-15-enoate?

The InChIKey is MAFVPCPMFKXVJG-VXPUYCOJSA-N. The full InChI is InChI=1S/C49H95O12P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-43(50)60-42(40-58-39-37-35-33-31-29-16-14-12-10-8-6-4-2)41-59-62(56,57)61-49-47(54)45(52)44(51)46(53)48(49)55/h19-20,42,44-49,51-55H,3-18,21-41H2,1-2H3,(H,56,57)/b20-19-.

What are the key properties of [1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexacos-15-enoate?

[1-[hydroxy-(2,3,4,5,6-pentahydroxycyclohexyl)oxyphosphoryl]oxy-3-tetradecoxypropan-2-yl] (Z)-hexacos-15-enoate has a molecular weight of 907.26 g/mol, XLogP of 11.09, 44 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-tetradecoxypropan-2-yl] (Z)-hexacos-15-enoate is sourced from PubChem (CID 165252650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).