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

C76H148O17P2 — CID 156937212

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

[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] pentacosanoate (PubChem CID 156937212) has the molecular formula C76H148O17P2 and a molecular weight of 1395.95 g/mol. Its IUPAC name is [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-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-hexadecanoyloxypropan-2-yl] pentacosanoate
• PubChem CID: 156937212
• Molecular Formula: C76H148O17P2
• Molecular Weight: 1395.95 g/mol
• Exact Mass: 1395.02
• IUPAC Name: [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] pentacosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)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/C76H148O17P2/c1-7-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-33-35-37-39-48-54-60-75(80)92-71(64-86-73(78)58-52-46-38-36-34-32-22-20-18-16-14-12-8-2)66-90-94(82,83)88-62-70(77)63-89-95(84,85)91-67-72(93-76(81)61-55-49-43-41-45-51-57-69(6)10-4)65-87-74(79)59-53-47-42-40-44-50-56-68(5)9-3/h68-72,77H,7-67H2,1-6H3,(H,82,83)(H,84,85)/t68?,69?,70-,71-,72-/m1/s1
• InChIKey: JZHUSVHNXIAJID-FRCMSDPSSA-N
• XLogP: 22.33
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 75
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.95
LogP ≤ 5	22.33
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-hexadecanoyloxypropan-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-hexadecanoyloxypropan-2-yl] pentacosanoate (CID 156937212) is [(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-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-hexadecanoyloxypropan-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-hexadecanoyloxypropan-2-yl] pentacosanoate is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)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-hexadecanoyloxypropan-2-yl] pentacosanoate?

The InChIKey is JZHUSVHNXIAJID-FRCMSDPSSA-N. The full InChI is InChI=1S/C76H148O17P2/c1-7-11-13-15-17-19-21-23-24-25-26-27-28-29-30-31-33-35-37-39-48-54-60-75(80)92-71(64-86-73(78)58-52-46-38-36-34-32-22-20-18-16-14-12-8-2)66-90-94(82,83)88-62-70(77)63-89-95(84,85)91-67-72(93-76(81)61-55-49-43-41-45-51-57-69(6)10-4)65-87-74(79)59-53-47-42-40-44-50-56-68(5)9-3/h68-72,77H,7-67H2,1-6H3,(H,82,83)(H,84,85)/t68?,69?,70-,71-,72-/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-hexadecanoyloxypropan-2-yl] pentacosanoate?

[(2R)-1-[[(2R)-3-[[(2R)-2,3-bis(10-methyldodecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] pentacosanoate has a molecular weight of 1395.95 g/mol, XLogP of 22.33, 75 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-hexadecanoyloxypropan-2-yl] pentacosanoate is sourced from PubChem (CID 156937212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).