[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] tricosanoate

C51H99O13P — CID 134732799

About [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] tricosanoate

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] tricosanoate (PubChem CID 134732799) has the molecular formula C51H99O13P and a molecular weight of 951.31 g/mol. Its IUPAC name is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] tricosanoate.

Molecular Properties

• Compound Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] tricosanoate
• PubChem CID: 134732799
• Molecular Formula: C51H99O13P
• Molecular Weight: 951.31 g/mol
• Exact Mass: 950.68
• IUPAC Name: [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] tricosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C51H99O13P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h43,46-51,54-58H,3-42H2,1-2H3,(H,59,60)/t43-,46?,47-,48?,49?,50?,51?/m0/s1
• InChIKey: GLKNGHQDWJTWIT-WOLIHJGLSA-N
• XLogP: 11.63
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 46
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	951.31
LogP ≤ 5	11.63
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 [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] tricosanoate?

The IUPAC name of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] tricosanoate (CID 134732799) is [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] tricosanoate.

What is the SMILES notation for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] tricosanoate?

The canonical SMILES for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] tricosanoate is CCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@H](O)C1O)OC(=O)CCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] tricosanoate?

The InChIKey is GLKNGHQDWJTWIT-WOLIHJGLSA-N. The full InChI is InChI=1S/C51H99O13P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-27-29-31-33-35-37-39-44(52)61-41-43(42-62-65(59,60)64-51-49(57)47(55)46(54)48(56)50(51)58)63-45(53)40-38-36-34-32-30-28-25-20-18-16-14-12-10-8-6-4-2/h43,46-51,54-58H,3-42H2,1-2H3,(H,59,60)/t43-,46?,47-,48?,49?,50?,51?/m0/s1.

What are the key properties of [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] tricosanoate?

[(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] tricosanoate has a molecular weight of 951.31 g/mol, XLogP of 11.63, 46 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[hydroxy-[(5S)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-nonadecanoyloxypropyl] tricosanoate is sourced from PubChem (CID 134732799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).