[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate

C72H140O17P2 — CID 156912845

About [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate

[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate (PubChem CID 156912845) has the molecular formula C72H140O17P2 and a molecular weight of 1339.84 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate
• PubChem CID: 156912845
• Molecular Formula: C72H140O17P2
• Molecular Weight: 1339.84 g/mol
• Exact Mass: 1338.96
• IUPAC Name: [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC
• InChI: InChI=1S/C72H140O17P2/c1-6-10-13-16-19-21-23-25-27-28-30-32-34-36-42-47-52-57-71(76)88-68(62-83-70(75)56-51-46-41-35-33-31-29-26-24-22-20-17-14-11-7-2)64-87-91(80,81)85-60-66(73)59-84-90(78,79)86-63-67(61-82-69(74)55-50-45-39-18-15-12-8-3)89-72(77)58-53-48-43-38-37-40-44-49-54-65(5)9-4/h65-68,73H,6-64H2,1-5H3,(H,78,79)(H,80,81)/t65?,66-,67+,68+/m0/s1
• InChIKey: AFCZTOCOUNALAZ-QRMKGNPZSA-N
• XLogP: 20.92
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 72
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.84
LogP ≤ 5	20.92
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)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate?

The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate (CID 156912845) is [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate?

The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate?

The InChIKey is AFCZTOCOUNALAZ-QRMKGNPZSA-N. The full InChI is InChI=1S/C72H140O17P2/c1-6-10-13-16-19-21-23-25-27-28-30-32-34-36-42-47-52-57-71(76)88-68(62-83-70(75)56-51-46-41-35-33-31-29-26-24-22-20-17-14-11-7-2)64-87-91(80,81)85-60-66(73)59-84-90(78,79)86-63-67(61-82-69(74)55-50-45-39-18-15-12-8-3)89-72(77)58-53-48-43-38-37-40-44-49-54-65(5)9-4/h65-68,73H,6-64H2,1-5H3,(H,78,79)(H,80,81)/t65?,66-,67+,68+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate?

[(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate has a molecular weight of 1339.84 g/mol, XLogP of 20.92, 72 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[[(2S)-3-[[(2R)-3-decanoyloxy-2-(12-methyltetradecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] icosanoate is sourced from PubChem (CID 156912845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).