[(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(14-methylpentadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate

C81H158O17P2 — CID 156960368

About [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(14-methylpentadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate

[(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(14-methylpentadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate (PubChem CID 156960368) has the molecular formula C81H158O17P2 and a molecular weight of 1466.09 g/mol. Its IUPAC name is [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(14-methylpentadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(14-methylpentadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate
• PubChem CID: 156960368
• Molecular Formula: C81H158O17P2
• Molecular Weight: 1466.09 g/mol
• Exact Mass: 1465.10
• IUPAC Name: [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(14-methylpentadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate
• SMILES: CC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C81H158O17P2/c1-71(2)57-49-41-33-25-17-13-9-11-15-19-29-37-45-53-61-78(83)91-67-76(97-80(85)63-55-47-39-31-20-16-12-10-14-18-26-34-42-50-58-72(3)4)69-95-99(87,88)93-65-75(82)66-94-100(89,90)96-70-77(98-81(86)64-56-48-40-32-24-22-28-36-44-52-60-74(7)8)68-92-79(84)62-54-46-38-30-23-21-27-35-43-51-59-73(5)6/h71-77,82H,9-70H2,1-8H3,(H,87,88)(H,89,90)/t75-,76-,77-/m1/s1
• InChIKey: RZHFGJIRJWPOHE-IVQDROGGSA-N
• XLogP: 23.99
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 78
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1466.09
LogP ≤ 5	23.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[[(2R)-3-[[(2R)-2,3-bis(14-methylpentadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate?

The IUPAC name of [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(14-methylpentadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate (CID 156960368) is [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(14-methylpentadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate.

What is the SMILES notation for [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(14-methylpentadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate?

The canonical SMILES for [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(14-methylpentadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate is CC(C)CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(14-methylpentadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate?

The InChIKey is RZHFGJIRJWPOHE-IVQDROGGSA-N. The full InChI is InChI=1S/C81H158O17P2/c1-71(2)57-49-41-33-25-17-13-9-11-15-19-29-37-45-53-61-78(83)91-67-76(97-80(85)63-55-47-39-31-20-16-12-10-14-18-26-34-42-50-58-72(3)4)69-95-99(87,88)93-65-75(82)66-94-100(89,90)96-70-77(98-81(86)64-56-48-40-32-24-22-28-36-44-52-60-74(7)8)68-92-79(84)62-54-46-38-30-23-21-27-35-43-51-59-73(5)6/h71-77,82H,9-70H2,1-8H3,(H,87,88)(H,89,90)/t75-,76-,77-/m1/s1.

What are the key properties of [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(14-methylpentadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate?

[(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(14-methylpentadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate has a molecular weight of 1466.09 g/mol, XLogP of 23.99, 78 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[(2R)-3-[[(2R)-2,3-bis(14-methylpentadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(18-methylnonadecanoyloxy)propyl] 18-methylnonadecanoate is sourced from PubChem (CID 156960368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).