[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] nonadecanoate

C70H136O17P2 — CID 156918988

About [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] nonadecanoate

[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] nonadecanoate (PubChem CID 156918988) has the molecular formula C70H136O17P2 and a molecular weight of 1311.79 g/mol. Its IUPAC name is [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] nonadecanoate.

Molecular Properties

• Compound Name: [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] nonadecanoate
• PubChem CID: 156918988
• Molecular Formula: C70H136O17P2
• Molecular Weight: 1311.79 g/mol
• Exact Mass: 1310.93
• IUPAC Name: [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] nonadecanoate
• SMILES: CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC
• InChI: InChI=1S/C70H136O17P2/c1-5-9-13-17-21-25-28-31-32-33-35-38-41-45-49-53-57-70(75)87-66(61-81-68(73)55-51-47-43-39-37-34-29-26-22-18-14-10-6-2)63-85-89(78,79)83-59-64(71)58-82-88(76,77)84-62-65(60-80-67(72)54-50-46-42-24-20-16-12-8-4)86-69(74)56-52-48-44-40-36-30-27-23-19-15-11-7-3/h64-66,71H,5-63H2,1-4H3,(H,76,77)(H,78,79)/t64-,65+,66+/m0/s1
• InChIKey: PWLYKXKVUKTBJA-GLCCOQBGSA-N
• XLogP: 20.28
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 71
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.79
LogP ≤ 5	20.28
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-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] nonadecanoate?

The IUPAC name of [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] nonadecanoate (CID 156918988) is [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] nonadecanoate.

What is the SMILES notation for [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] nonadecanoate?

The canonical SMILES for [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] nonadecanoate is CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] nonadecanoate?

The InChIKey is PWLYKXKVUKTBJA-GLCCOQBGSA-N. The full InChI is InChI=1S/C70H136O17P2/c1-5-9-13-17-21-25-28-31-32-33-35-38-41-45-49-53-57-70(75)87-66(61-81-68(73)55-51-47-43-39-37-34-29-26-22-18-14-10-6-2)63-85-89(78,79)83-59-64(71)58-82-88(76,77)84-62-65(60-80-67(72)54-50-46-42-24-20-16-12-8-4)86-69(74)56-52-48-44-40-36-30-27-23-19-15-11-7-3/h64-66,71H,5-63H2,1-4H3,(H,76,77)(H,78,79)/t64-,65+,66+/m0/s1.

What are the key properties of [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] nonadecanoate?

[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] nonadecanoate has a molecular weight of 1311.79 g/mol, XLogP of 20.28, 71 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-pentadecanoyloxy-3-undecanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropan-2-yl] nonadecanoate is sourced from PubChem (CID 156918988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).