[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] henicosanoate

C44H85O13P — CID 52928275

About [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] henicosanoate

[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] henicosanoate (PubChem CID 52928275) has the molecular formula C44H85O13P and a molecular weight of 853.12 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] henicosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] henicosanoate
• PubChem CID: 52928275
• Molecular Formula: C44H85O13P
• Molecular Weight: 853.12 g/mol
• Exact Mass: 852.57
• IUPAC Name: [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] henicosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C44H85O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-32-37(45)54-34-36(56-38(46)33-31-29-27-25-22-14-12-10-8-6-4-2)35-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51/h36,39-44,47-51H,3-35H2,1-2H3,(H,52,53)/t36-,39?,40-,41?,42?,43?,44?/m1/s1
• InChIKey: GMGJXMDZFAQKTH-WWEIYGSASA-N
• XLogP: 8.89
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 39
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	853.12
LogP ≤ 5	8.89
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)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] henicosanoate?

The IUPAC name of [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] henicosanoate (CID 52928275) is [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] henicosanoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] henicosanoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1C(O)C(O)C(O)[C@@H](O)C1O)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] henicosanoate?

The InChIKey is GMGJXMDZFAQKTH-WWEIYGSASA-N. The full InChI is InChI=1S/C44H85O13P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-32-37(45)54-34-36(56-38(46)33-31-29-27-25-22-14-12-10-8-6-4-2)35-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51/h36,39-44,47-51H,3-35H2,1-2H3,(H,52,53)/t36-,39?,40-,41?,42?,43?,44?/m1/s1.

What are the key properties of [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] henicosanoate?

[(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] henicosanoate has a molecular weight of 853.12 g/mol, XLogP of 8.89, 39 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(5R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-2-tetradecanoyloxypropyl] henicosanoate is sourced from PubChem (CID 52928275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).