[(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] nonadecanoate

C42H81O13P — CID 134759673

About [(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] nonadecanoate

[(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] nonadecanoate (PubChem CID 134759673) has the molecular formula C42H81O13P and a molecular weight of 825.07 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] nonadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] nonadecanoate
• PubChem CID: 134759673
• Molecular Formula: C42H81O13P
• Molecular Weight: 825.07 g/mol
• Exact Mass: 824.54
• IUPAC Name: [(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] nonadecanoate
• SMILES: CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O
• InChI: InChI=1S/C42H81O13P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-36(44)54-34(32-52-35(43)30-28-26-24-22-20-14-12-10-8-6-4-2)33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h34,37-42,45-49H,3-33H2,1-2H3,(H,50,51)/t34-,37?,38+,39?,40?,41?,42?/m1/s1
• InChIKey: PWZITIVGTLLTNG-AKXZOIPOSA-N
• XLogP: 8.11
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	825.07
LogP ≤ 5	8.11
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': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] nonadecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] nonadecanoate (CID 134759673) is [(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] nonadecanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] nonadecanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O.

What is the InChIKey of [(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] nonadecanoate?

The InChIKey is PWZITIVGTLLTNG-AKXZOIPOSA-N. The full InChI is InChI=1S/C42H81O13P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-31-36(44)54-34(32-52-35(43)30-28-26-24-22-20-14-12-10-8-6-4-2)33-53-56(50,51)55-42-40(48)38(46)37(45)39(47)41(42)49/h34,37-42,45-49H,3-33H2,1-2H3,(H,50,51)/t34-,37?,38+,39?,40?,41?,42?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] nonadecanoate?

[(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] nonadecanoate has a molecular weight of 825.07 g/mol, XLogP of 8.11, 37 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] nonadecanoate is sourced from PubChem (CID 134759673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).