[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

C40H71O13P — CID 52927500

About [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (PubChem CID 52927500) has the molecular formula C40H71O13P and a molecular weight of 790.97 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• PubChem CID: 52927500
• Molecular Formula: C40H71O13P
• Molecular Weight: 790.97 g/mol
• Exact Mass: 790.46
• IUPAC Name: [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O
• InChI: InChI=1S/C40H71O13P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(42)52-32(30-50-33(41)28-26-24-22-20-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h11,13,16-17,19,21,32,35-40,43-47H,3-10,12,14-15,18,20,22-31H2,1-2H3,(H,48,49)/b13-11-,17-16-,21-19-/t32-,35?,36-,37?,38?,39?,40?/m1/s1
• InChIKey: XSEQPAZHLYCSJD-JXUNJEDRSA-N
• XLogP: 6.66
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	790.97
LogP ≤ 5	6.66
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-tridecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The IUPAC name of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate (CID 52927500) is [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O.

What is the InChIKey of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

The InChIKey is XSEQPAZHLYCSJD-JXUNJEDRSA-N. The full InChI is InChI=1S/C40H71O13P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(42)52-32(30-50-33(41)28-26-24-22-20-14-12-10-8-6-4-2)31-51-54(48,49)53-40-38(46)36(44)35(43)37(45)39(40)47/h11,13,16-17,19,21,32,35-40,43-47H,3-10,12,14-15,18,20,22-31H2,1-2H3,(H,48,49)/b13-11-,17-16-,21-19-/t32-,35?,36-,37?,38?,39?,40?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate?

[(2R)-1-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tridecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate has a molecular weight of 790.97 g/mol, XLogP of 6.66, 32 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-tridecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate is sourced from PubChem (CID 52927500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).