[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] docosanoate

C73H142O17P2 — CID 156933505

About [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] docosanoate

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] docosanoate (PubChem CID 156933505) has the molecular formula C73H142O17P2 and a molecular weight of 1353.87 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] docosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] docosanoate
• PubChem CID: 156933505
• Molecular Formula: C73H142O17P2
• Molecular Weight: 1353.87 g/mol
• Exact Mass: 1352.97
• IUPAC Name: [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] docosanoate
• SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
• InChI: InChI=1S/C73H142O17P2/c1-5-9-13-17-21-25-29-31-32-33-34-35-36-37-40-44-48-52-56-60-73(78)90-69(64-84-71(76)58-54-50-46-42-39-30-26-22-18-14-10-6-2)66-88-92(81,82)86-62-67(74)61-85-91(79,80)87-65-68(63-83-70(75)57-53-49-45-41-28-24-20-16-12-8-4)89-72(77)59-55-51-47-43-38-27-23-19-15-11-7-3/h67-69,74H,5-66H2,1-4H3,(H,79,80)(H,81,82)/t67-,68+,69+/m0/s1
• InChIKey: LUWJRDKVHBYEJH-MXMGCQHCSA-N
• XLogP: 21.45
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 74
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.87
LogP ≤ 5	21.45
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-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] docosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] docosanoate (CID 156933505) is [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] docosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] docosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] docosanoate?

The InChIKey is LUWJRDKVHBYEJH-MXMGCQHCSA-N. The full InChI is InChI=1S/C73H142O17P2/c1-5-9-13-17-21-25-29-31-32-33-34-35-36-37-40-44-48-52-56-60-73(78)90-69(64-84-71(76)58-54-50-46-42-39-30-26-22-18-14-10-6-2)66-88-92(81,82)86-62-67(74)61-85-91(79,80)87-65-68(63-83-70(75)57-53-49-45-41-28-24-20-16-12-8-4)89-72(77)59-55-51-47-43-38-27-23-19-15-11-7-3/h67-69,74H,5-66H2,1-4H3,(H,79,80)(H,81,82)/t67-,68+,69+/m0/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] docosanoate?

[(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] docosanoate has a molecular weight of 1353.87 g/mol, XLogP of 21.45, 74 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-tetradecanoyloxy-3-tridecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] docosanoate is sourced from PubChem (CID 156933505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).