[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate

C49H91O13P — CID 134781202

About [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate (PubChem CID 134781202) has the molecular formula C49H91O13P and a molecular weight of 919.23 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate
• PubChem CID: 134781202
• Molecular Formula: C49H91O13P
• Molecular Weight: 919.23 g/mol
• Exact Mass: 918.62
• IUPAC Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate
• SMILES: CCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C49H91O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(51)61-41(39-59-42(50)37-35-33-31-29-27-14-12-10-8-6-4-2)40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56/h10,12,30,32,41,44-49,52-56H,3-9,11,13-29,31,33-40H2,1-2H3,(H,57,58)/b12-10+,32-30+/t41-,44?,45-,46?,47?,48?,49?/m1/s1
• InChIKey: YGYUHIPSLITCDM-ZEAOBRSUSA-N
• XLogP: 10.40
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 42
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	919.23
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate?

The IUPAC name of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate (CID 134781202) is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate is CCCC/C=C/CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCC/C=C/CCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate?

The InChIKey is YGYUHIPSLITCDM-ZEAOBRSUSA-N. The full InChI is InChI=1S/C49H91O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-43(51)61-41(39-59-42(50)37-35-33-31-29-27-14-12-10-8-6-4-2)40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56/h10,12,30,32,41,44-49,52-56H,3-9,11,13-29,31,33-40H2,1-2H3,(H,57,58)/b12-10+,32-30+/t41-,44?,45-,46?,47?,48?,49?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate?

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate has a molecular weight of 919.23 g/mol, XLogP of 10.40, 42 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (E)-hexacos-5-enoate is sourced from PubChem (CID 134781202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).