[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] pentacosanoate

C81H158O17P2 — CID 156937340

About [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] pentacosanoate

[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] pentacosanoate (PubChem CID 156937340) has the molecular formula C81H158O17P2 and a molecular weight of 1466.09 g/mol. Its IUPAC name is [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] pentacosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] pentacosanoate
• PubChem CID: 156937340
• Molecular Formula: C81H158O17P2
• Molecular Weight: 1466.09 g/mol
• Exact Mass: 1465.10
• IUPAC Name: [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] pentacosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC
• InChI: InChI=1S/C81H158O17P2/c1-8-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-34-37-40-50-57-64-80(85)97-76(68-91-78(83)62-55-48-39-36-33-30-28-27-29-32-35-38-45-52-59-72(5)9-2)70-95-99(87,88)93-66-75(82)67-94-100(89,90)96-71-77(98-81(86)65-58-51-44-42-47-54-61-74(7)11-4)69-92-79(84)63-56-49-43-41-46-53-60-73(6)10-3/h72-77,82H,8-71H2,1-7H3,(H,87,88)(H,89,90)/t72?,73?,74?,75-,76-,77-/m1/s1
• InChIKey: KVZCTPCAPUGHDH-JBTHRZHZSA-N
• XLogP: 24.14
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 79
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1466.09
LogP ≤ 5	24.14
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-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] pentacosanoate?

The IUPAC name of [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] pentacosanoate (CID 156937340) is [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] pentacosanoate.

What is the SMILES notation for [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] pentacosanoate?

The canonical SMILES for [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] pentacosanoate?

The InChIKey is KVZCTPCAPUGHDH-JBTHRZHZSA-N. The full InChI is InChI=1S/C81H158O17P2/c1-8-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-31-34-37-40-50-57-64-80(85)97-76(68-91-78(83)62-55-48-39-36-33-30-28-27-29-32-35-38-45-52-59-72(5)9-2)70-95-99(87,88)93-66-75(82)67-94-100(89,90)96-71-77(98-81(86)65-58-51-44-42-47-54-61-74(7)11-4)69-92-79(84)63-56-49-43-41-46-53-60-73(6)10-3/h72-77,82H,8-71H2,1-7H3,(H,87,88)(H,89,90)/t72?,73?,74?,75-,76-,77-/m1/s1.

What are the key properties of [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] pentacosanoate?

[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] pentacosanoate has a molecular weight of 1466.09 g/mol, XLogP of 24.14, 79 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-(18-methylicosanoyloxy)propan-2-yl] pentacosanoate is sourced from PubChem (CID 156937340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).