[(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tetradecanoate

C47H90O17P2 — CID 163183426

About [(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tetradecanoate

[(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tetradecanoate (PubChem CID 163183426) has the molecular formula C47H90O17P2 and a molecular weight of 989.17 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tetradecanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tetradecanoate
• PubChem CID: 163183426
• Molecular Formula: C47H90O17P2
• Molecular Weight: 989.17 g/mol
• Exact Mass: 988.57
• IUPAC Name: [(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tetradecanoate
• SMILES: CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCC)OC(=O)CCCCCCC
• InChI: InChI=1S/C47H90O17P2/c1-5-9-12-15-17-19-20-22-24-27-30-34-47(52)64-43(38-58-45(50)32-28-26-23-21-18-16-13-10-6-2)40-62-66(55,56)60-36-41(48)35-59-65(53,54)61-39-42(37-57-44(49)31-8-4)63-46(51)33-29-25-14-11-7-3/h41-43,48H,5-40H2,1-4H3,(H,53,54)(H,55,56)/t41-,42+,43+/m0/s1
• InChIKey: YQJNXXLQRANYBF-VDXPIPGDSA-N
• XLogP: 11.31
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 48
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.17
LogP ≤ 5	11.31
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-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tetradecanoate?

The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tetradecanoate (CID 163183426) is [(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tetradecanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tetradecanoate?

The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tetradecanoate is CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCC)OC(=O)CCCCCCC.

What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tetradecanoate?

The InChIKey is YQJNXXLQRANYBF-VDXPIPGDSA-N. The full InChI is InChI=1S/C47H90O17P2/c1-5-9-12-15-17-19-20-22-24-27-30-34-47(52)64-43(38-58-45(50)32-28-26-23-21-18-16-13-10-6-2)40-62-66(55,56)60-36-41(48)35-59-65(53,54)61-39-42(37-57-44(49)31-8-4)63-46(51)33-29-25-14-11-7-3/h41-43,48H,5-40H2,1-4H3,(H,53,54)(H,55,56)/t41-,42+,43+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tetradecanoate?

[(2R)-1-[[(2S)-3-[[(2R)-3-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tetradecanoate has a molecular weight of 989.17 g/mol, XLogP of 11.31, 48 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-butanoyloxy-2-octanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] tetradecanoate is sourced from PubChem (CID 163183426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).