[(2R)-1-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(12-sulfanyldodecanoyloxy)propan-2-yl] hexadecanoate

C37H73O19P3S — CID 59521400

About [(2R)-1-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(12-sulfanyldodecanoyloxy)propan-2-yl] hexadecanoate

[(2R)-1-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(12-sulfanyldodecanoyloxy)propan-2-yl] hexadecanoate (PubChem CID 59521400) has the molecular formula C37H73O19P3S and a molecular weight of 946.96 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(12-sulfanyldodecanoyloxy)propan-2-yl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(12-sulfanyldodecanoyloxy)propan-2-yl] hexadecanoate
• PubChem CID: 59521400
• Molecular Formula: C37H73O19P3S
• Molecular Weight: 946.96 g/mol
• Exact Mass: 946.37
• IUPAC Name: [(2R)-1-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(12-sulfanyldodecanoyloxy)propan-2-yl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCS)COP(=O)(O)OC1C(O)[C@H](OP(=O)(O)O)C(O)[C@H](OP(=O)(O)O)[C@@H]1O
• InChI: InChI=1S/C37H73O19P3S/c1-2-3-4-5-6-7-8-9-10-12-16-19-22-25-31(39)53-29(27-51-30(38)24-21-18-15-13-11-14-17-20-23-26-60)28-52-59(49,50)56-37-33(41)35(54-57(43,44)45)32(40)36(34(37)42)55-58(46,47)48/h29,32-37,40-42,60H,2-28H2,1H3,(H,49,50)(H2,43,44,45)(H2,46,47,48)/t29-,32?,33+,34?,35+,36-,37?/m1/s1
• InChIKey: PKCBOWWZYBORKE-AEFKVUASSA-N
• XLogP: 6.31
• TPSA: 302.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	946.96
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(12-sulfanyldodecanoyloxy)propan-2-yl] hexadecanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(12-sulfanyldodecanoyloxy)propan-2-yl] hexadecanoate (CID 59521400) is [(2R)-1-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(12-sulfanyldodecanoyloxy)propan-2-yl] hexadecanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(12-sulfanyldodecanoyloxy)propan-2-yl] hexadecanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(12-sulfanyldodecanoyloxy)propan-2-yl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCS)COP(=O)(O)OC1C(O)[C@H](OP(=O)(O)O)C(O)[C@H](OP(=O)(O)O)[C@@H]1O.

What is the InChIKey of [(2R)-1-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(12-sulfanyldodecanoyloxy)propan-2-yl] hexadecanoate?

The InChIKey is PKCBOWWZYBORKE-AEFKVUASSA-N. The full InChI is InChI=1S/C37H73O19P3S/c1-2-3-4-5-6-7-8-9-10-12-16-19-22-25-31(39)53-29(27-51-30(38)24-21-18-15-13-11-14-17-20-23-26-60)28-52-59(49,50)56-37-33(41)35(54-57(43,44)45)32(40)36(34(37)42)55-58(46,47)48/h29,32-37,40-42,60H,2-28H2,1H3,(H,49,50)(H2,43,44,45)(H2,46,47,48)/t29-,32?,33+,34?,35+,36-,37?/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(12-sulfanyldodecanoyloxy)propan-2-yl] hexadecanoate?

[(2R)-1-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(12-sulfanyldodecanoyloxy)propan-2-yl] hexadecanoate has a molecular weight of 946.96 g/mol, XLogP of 6.31, 37 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(3R,5S,6S)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-3-(12-sulfanyldodecanoyloxy)propan-2-yl] hexadecanoate is sourced from PubChem (CID 59521400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).