[(2R)-3-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate

C68H132O17P2 — CID 131797905

About [(2R)-3-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate

[(2R)-3-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate (PubChem CID 131797905) has the molecular formula C68H132O17P2 and a molecular weight of 1283.73 g/mol. Its IUPAC name is [(2R)-3-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate
• PubChem CID: 131797905
• Molecular Formula: C68H132O17P2
• Molecular Weight: 1283.73 g/mol
• Exact Mass: 1282.89
• IUPAC Name: [(2R)-3-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate
• SMILES: CC(C)CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C
• InChI: InChI=1S/C68H132O17P2/c1-58(2)44-36-28-20-13-11-9-10-12-14-24-32-40-48-65(70)78-55-64(85-68(73)51-43-35-27-19-23-31-39-47-61(7)8)57-83-87(76,77)81-53-62(69)52-80-86(74,75)82-56-63(84-67(72)50-42-34-26-18-16-22-30-38-46-60(5)6)54-79-66(71)49-41-33-25-17-15-21-29-37-45-59(3)4/h58-64,69H,9-57H2,1-8H3,(H,74,75)(H,76,77)/t62?,63-,64-/m1/s1
• InChIKey: HNAWRDMXRQCLDH-KOJUEVGYSA-N
• XLogP: 18.92
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 65
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.73
LogP ≤ 5	18.92
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-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate?

The IUPAC name of [(2R)-3-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate (CID 131797905) is [(2R)-3-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate.

What is the SMILES notation for [(2R)-3-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate?

The canonical SMILES for [(2R)-3-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate is CC(C)CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate?

The InChIKey is HNAWRDMXRQCLDH-KOJUEVGYSA-N. The full InChI is InChI=1S/C68H132O17P2/c1-58(2)44-36-28-20-13-11-9-10-12-14-24-32-40-48-65(70)78-55-64(85-68(73)51-43-35-27-19-23-31-39-47-61(7)8)57-83-87(76,77)81-53-62(69)52-80-86(74,75)82-56-63(84-67(72)50-42-34-26-18-16-22-30-38-46-60(5)6)54-79-66(71)49-41-33-25-17-15-21-29-37-45-59(3)4/h58-64,69H,9-57H2,1-8H3,(H,74,75)(H,76,77)/t62?,63-,64-/m1/s1.

What are the key properties of [(2R)-3-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate?

[(2R)-3-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate has a molecular weight of 1283.73 g/mol, XLogP of 18.92, 65 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-(11-methyldodecanoyloxy)propyl] 16-methylheptadecanoate is sourced from PubChem (CID 131797905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).