[(2R)-2-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-octanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] dodecanoate

C46H88O17P2 — CID 163183405

About [(2R)-2-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-octanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] dodecanoate

[(2R)-2-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-octanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] dodecanoate (PubChem CID 163183405) has the molecular formula C46H88O17P2 and a molecular weight of 975.14 g/mol. Its IUPAC name is [(2R)-2-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-octanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] dodecanoate.

Molecular Properties

• Compound Name: [(2R)-2-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-octanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] dodecanoate
• PubChem CID: 163183405
• Molecular Formula: C46H88O17P2
• Molecular Weight: 975.14 g/mol
• Exact Mass: 974.55
• IUPAC Name: [(2R)-2-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-octanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] dodecanoate
• SMILES: CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCC)OC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C46H88O17P2/c1-5-9-13-16-18-20-22-25-27-31-44(49)57-37-42(63-46(51)33-29-26-23-21-19-17-14-10-6-2)39-61-65(54,55)59-35-40(47)34-58-64(52,53)60-38-41(36-56-43(48)30-12-8-4)62-45(50)32-28-24-15-11-7-3/h40-42,47H,5-39H2,1-4H3,(H,52,53)(H,54,55)/t40-,41+,42+/m0/s1
• InChIKey: FWNIXRADFDHOTM-FEWNNGCESA-N
• XLogP: 10.92
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 47
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.14
LogP ≤ 5	10.92
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)-2-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-octanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] dodecanoate?

The IUPAC name of [(2R)-2-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-octanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] dodecanoate (CID 163183405) is [(2R)-2-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-octanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] dodecanoate.

What is the SMILES notation for [(2R)-2-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-octanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] dodecanoate?

The canonical SMILES for [(2R)-2-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-octanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] dodecanoate is CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCC)OC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC.

What is the InChIKey of [(2R)-2-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-octanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] dodecanoate?

The InChIKey is FWNIXRADFDHOTM-FEWNNGCESA-N. The full InChI is InChI=1S/C46H88O17P2/c1-5-9-13-16-18-20-22-25-27-31-44(49)57-37-42(63-46(51)33-29-26-23-21-19-17-14-10-6-2)39-61-65(54,55)59-35-40(47)34-58-64(52,53)60-38-41(36-56-43(48)30-12-8-4)62-45(50)32-28-24-15-11-7-3/h40-42,47H,5-39H2,1-4H3,(H,52,53)(H,54,55)/t40-,41+,42+/m0/s1.

What are the key properties of [(2R)-2-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-octanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] dodecanoate?

[(2R)-2-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-octanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] dodecanoate has a molecular weight of 975.14 g/mol, XLogP of 10.92, 47 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-dodecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-octanoyloxy-3-pentanoyloxypropoxy]phosphoryl]oxypropoxy]phosphoryl]oxypropyl] dodecanoate is sourced from PubChem (CID 163183405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).