[(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 18-methylicosanoate

C70H136O17P2 — CID 156923012

About [(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 18-methylicosanoate

[(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 18-methylicosanoate (PubChem CID 156923012) has the molecular formula C70H136O17P2 and a molecular weight of 1311.79 g/mol. Its IUPAC name is [(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 18-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 18-methylicosanoate
• PubChem CID: 156923012
• Molecular Formula: C70H136O17P2
• Molecular Weight: 1311.79 g/mol
• Exact Mass: 1310.93
• IUPAC Name: [(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 18-methylicosanoate
• SMILES: CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C70H136O17P2/c1-6-10-13-16-19-22-24-30-35-39-44-49-54-68(73)81-60-66(87-70(75)56-51-46-41-36-31-28-26-25-27-29-33-37-42-47-52-63(5)9-4)62-85-89(78,79)83-58-64(71)57-82-88(76,77)84-61-65(59-80-67(72)53-48-43-38-32-21-18-15-12-8-3)86-69(74)55-50-45-40-34-23-20-17-14-11-7-2/h63-66,71H,6-62H2,1-5H3,(H,76,77)(H,78,79)/t63?,64-,65+,66+/m0/s1
• InChIKey: WTHUIXUOXCTGPJ-ZTOXKGDWSA-N
• XLogP: 20.14
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 70
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.79
LogP ≤ 5	20.14
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-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 18-methylicosanoate?

The IUPAC name of [(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 18-methylicosanoate (CID 156923012) is [(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 18-methylicosanoate.

What is the SMILES notation for [(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 18-methylicosanoate?

The canonical SMILES for [(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 18-methylicosanoate is CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 18-methylicosanoate?

The InChIKey is WTHUIXUOXCTGPJ-ZTOXKGDWSA-N. The full InChI is InChI=1S/C70H136O17P2/c1-6-10-13-16-19-22-24-30-35-39-44-49-54-68(73)81-60-66(87-70(75)56-51-46-41-36-31-28-26-25-27-29-33-37-42-47-52-63(5)9-4)62-85-89(78,79)83-58-64(71)57-82-88(76,77)84-61-65(59-80-67(72)53-48-43-38-32-21-18-15-12-8-3)86-69(74)55-50-45-40-34-23-20-17-14-11-7-2/h63-66,71H,6-62H2,1-5H3,(H,76,77)(H,78,79)/t63?,64-,65+,66+/m0/s1.

What are the key properties of [(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 18-methylicosanoate?

[(2R)-1-[[(2S)-3-[[(2R)-3-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 18-methylicosanoate has a molecular weight of 1311.79 g/mol, XLogP of 20.14, 70 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-dodecanoyloxy-2-tridecanoyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] 18-methylicosanoate is sourced from PubChem (CID 156923012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).