[(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-docos-13-enoate

C41H77O13P — CID 134722426

About [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-docos-13-enoate

[(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-docos-13-enoate (PubChem CID 134722426) has the molecular formula C41H77O13P and a molecular weight of 809.03 g/mol. Its IUPAC name is [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-docos-13-enoate.

Molecular Properties

• Compound Name: [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-docos-13-enoate
• PubChem CID: 134722426
• Molecular Formula: C41H77O13P
• Molecular Weight: 809.03 g/mol
• Exact Mass: 808.51
• IUPAC Name: [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-docos-13-enoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C41H77O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30-35(43)53-33(31-51-34(42)29-27-25-23-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h14-15,33,36-41,44-48H,3-13,16-32H2,1-2H3,(H,49,50)/b15-14+/t33-,36?,37-,38?,39?,40?,41?/m1/s1
• InChIKey: BULMMLBXUWTYIM-CEEAWJDQSA-N
• XLogP: 7.50
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 35
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	809.03
LogP ≤ 5	7.50
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-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-docos-13-enoate?

The IUPAC name of [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-docos-13-enoate (CID 134722426) is [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-docos-13-enoate.

What is the SMILES notation for [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-docos-13-enoate?

The canonical SMILES for [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-docos-13-enoate is CCCCCCCC/C=C/CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O.

What is the InChIKey of [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-docos-13-enoate?

The InChIKey is BULMMLBXUWTYIM-CEEAWJDQSA-N. The full InChI is InChI=1S/C41H77O13P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30-35(43)53-33(31-51-34(42)29-27-25-23-10-8-6-4-2)32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48/h14-15,33,36-41,44-48H,3-13,16-32H2,1-2H3,(H,49,50)/b15-14+/t33-,36?,37-,38?,39?,40?,41?/m1/s1.

What are the key properties of [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-docos-13-enoate?

[(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-docos-13-enoate has a molecular weight of 809.03 g/mol, XLogP of 7.50, 35 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-decanoyloxy-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] (E)-docos-13-enoate is sourced from PubChem (CID 134722426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).