[(2R)-1-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 22-methyltricosanoate

C76H148O17P2 — CID 131797846

About [(2R)-1-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 22-methyltricosanoate

[(2R)-1-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 22-methyltricosanoate (PubChem CID 131797846) has the molecular formula C76H148O17P2 and a molecular weight of 1395.95 g/mol. Its IUPAC name is [(2R)-1-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 22-methyltricosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 22-methyltricosanoate
• PubChem CID: 131797846
• Molecular Formula: C76H148O17P2
• Molecular Weight: 1395.95 g/mol
• Exact Mass: 1395.02
• IUPAC Name: [(2R)-1-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 22-methyltricosanoate
• SMILES: CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
• InChI: InChI=1S/C76H148O17P2/c1-66(2)52-44-36-28-20-17-15-13-11-9-10-12-14-16-18-22-34-42-50-58-75(80)92-71(62-86-73(78)56-48-40-32-23-19-21-29-37-45-53-67(3)4)64-90-94(82,83)88-60-70(77)61-89-95(84,85)91-65-72(93-76(81)59-51-43-35-27-25-31-39-47-55-69(7)8)63-87-74(79)57-49-41-33-26-24-30-38-46-54-68(5)6/h66-72,77H,9-65H2,1-8H3,(H,82,83)(H,84,85)/t70?,71-,72-/m1/s1
• InChIKey: ZUSBVNMGESFMJF-XEWXUWNBSA-N
• XLogP: 22.04
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 73
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.95
LogP ≤ 5	22.04
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)-1-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 22-methyltricosanoate?

The IUPAC name of [(2R)-1-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 22-methyltricosanoate (CID 131797846) is [(2R)-1-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 22-methyltricosanoate.

What is the SMILES notation for [(2R)-1-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 22-methyltricosanoate?

The canonical SMILES for [(2R)-1-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 22-methyltricosanoate is CC(C)CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 22-methyltricosanoate?

The InChIKey is ZUSBVNMGESFMJF-XEWXUWNBSA-N. The full InChI is InChI=1S/C76H148O17P2/c1-66(2)52-44-36-28-20-17-15-13-11-9-10-12-14-16-18-22-34-42-50-58-75(80)92-71(62-86-73(78)56-48-40-32-23-19-21-29-37-45-53-67(3)4)64-90-94(82,83)88-60-70(77)61-89-95(84,85)91-65-72(93-76(81)59-51-43-35-27-25-31-39-47-55-69(7)8)63-87-74(79)57-49-41-33-26-24-30-38-46-54-68(5)6/h66-72,77H,9-65H2,1-8H3,(H,82,83)(H,84,85)/t70?,71-,72-/m1/s1.

What are the key properties of [(2R)-1-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 22-methyltricosanoate?

[(2R)-1-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 22-methyltricosanoate has a molecular weight of 1395.95 g/mol, XLogP of 22.04, 73 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[3-[[(2R)-2,3-bis(12-methyltridecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(13-methyltetradecanoyloxy)propan-2-yl] 22-methyltricosanoate is sourced from PubChem (CID 131797846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).