[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexadecanoate

C40H79O12P — CID 87504718

About [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexadecanoate

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexadecanoate (PubChem CID 87504718) has the molecular formula C40H79O12P and a molecular weight of 783.03 g/mol. Its IUPAC name is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexadecanoate.

Molecular Properties

• Compound Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexadecanoate
• PubChem CID: 87504718
• Molecular Formula: C40H79O12P
• Molecular Weight: 783.03 g/mol
• Exact Mass: 782.53
• IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)CO)OC(=O)CCCCCCCCCCCCCCC
• InChI: InChI=1S/C40H79O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(44)49-32-35(33-50-53(47,48)51-34-37(43)40(46)36(42)31-41)52-39(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-37,40-43,46H,3-34H2,1-2H3,(H,47,48)/t35-,36-,37-,40+/m1/s1
• InChIKey: ZWEUBNJCNOPGGW-OWEYCTMXSA-N
• XLogP: 8.61
• TPSA: 189.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 40
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	783.03
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexadecanoate?

The IUPAC name of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexadecanoate (CID 87504718) is [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexadecanoate.

What is the SMILES notation for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexadecanoate?

The canonical SMILES for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)[C@@H](O)[C@H](O)CO)OC(=O)CCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexadecanoate?

The InChIKey is ZWEUBNJCNOPGGW-OWEYCTMXSA-N. The full InChI is InChI=1S/C40H79O12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38(44)49-32-35(33-50-53(47,48)51-34-37(43)40(46)36(42)31-41)52-39(45)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-37,40-43,46H,3-34H2,1-2H3,(H,47,48)/t35-,36-,37-,40+/m1/s1.

What are the key properties of [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexadecanoate?

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexadecanoate has a molecular weight of 783.03 g/mol, XLogP of 8.61, 40 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentoxy]phosphoryl]oxypropyl] hexadecanoate is sourced from PubChem (CID 87504718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).