[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10R)-10-methyloctadecanoate

C44H85O13P — CID 71489981

About [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10R)-10-methyloctadecanoate

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10R)-10-methyloctadecanoate (PubChem CID 71489981) has the molecular formula C44H85O13P and a molecular weight of 853.12 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10R)-10-methyloctadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10R)-10-methyloctadecanoate
• PubChem CID: 71489981
• Molecular Formula: C44H85O13P
• Molecular Weight: 853.12 g/mol
• Exact Mass: 852.57
• IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10R)-10-methyloctadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C44H85O13P/c1-4-6-8-10-12-13-14-15-16-17-18-24-28-32-38(46)56-36(34-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51)33-54-37(45)31-27-23-20-19-22-26-30-35(3)29-25-21-11-9-7-5-2/h35-36,39-44,47-51H,4-34H2,1-3H3,(H,52,53)/t35-,36-,39?,40-,41+,42-,43-,44?/m1/s1
• InChIKey: INYWLXWRMYCPRZ-IEXXKGPVSA-N
• XLogP: 8.75
• TPSA: 209.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	853.12
LogP ≤ 5	8.75
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)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10R)-10-methyloctadecanoate?

The IUPAC name of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10R)-10-methyloctadecanoate (CID 71489981) is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10R)-10-methyloctadecanoate.

What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10R)-10-methyloctadecanoate?

The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10R)-10-methyloctadecanoate is CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC[C@H](C)CCCCCCCC)COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10R)-10-methyloctadecanoate?

The InChIKey is INYWLXWRMYCPRZ-IEXXKGPVSA-N. The full InChI is InChI=1S/C44H85O13P/c1-4-6-8-10-12-13-14-15-16-17-18-24-28-32-38(46)56-36(34-55-58(52,53)57-44-42(50)40(48)39(47)41(49)43(44)51)33-54-37(45)31-27-23-20-19-22-26-30-35(3)29-25-21-11-9-7-5-2/h35-36,39-44,47-51H,4-34H2,1-3H3,(H,52,53)/t35-,36-,39?,40-,41+,42-,43-,44?/m1/s1.

What are the key properties of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10R)-10-methyloctadecanoate?

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10R)-10-methyloctadecanoate has a molecular weight of 853.12 g/mol, XLogP of 8.75, 38 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] (10R)-10-methyloctadecanoate is sourced from PubChem (CID 71489981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).