[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate

C76H148O17P2 — CID 156960644

About [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate (PubChem CID 156960644) has the molecular formula C76H148O17P2 and a molecular weight of 1395.95 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate
• PubChem CID: 156960644
• Molecular Formula: C76H148O17P2
• Molecular Weight: 1395.95 g/mol
• Exact Mass: 1395.02
• IUPAC Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate
• SMILES: CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)CC
• InChI: InChI=1S/C76H148O17P2/c1-9-67(6)53-45-37-29-21-13-17-25-33-41-49-57-74(79)87-63-72(93-76(81)59-51-43-35-27-19-15-23-31-39-47-55-69(8)11-3)65-91-95(84,85)89-61-70(77)60-88-94(82,83)90-64-71(62-86-73(78)56-48-40-32-24-16-12-20-28-36-44-52-66(4)5)92-75(80)58-50-42-34-26-18-14-22-30-38-46-54-68(7)10-2/h66-72,77H,9-65H2,1-8H3,(H,82,83)(H,84,85)/t67?,68?,69?,70-,71+,72+/m0/s1
• InChIKey: LRKHOZVFBXNWKW-FNYLTCMOSA-N
• XLogP: 22.04
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 73
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.95
LogP ≤ 5	22.04
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)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate (CID 156960644) is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate is CCC(C)CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCC(C)CC.

What is the InChIKey of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate?

The InChIKey is LRKHOZVFBXNWKW-FNYLTCMOSA-N. The full InChI is InChI=1S/C76H148O17P2/c1-9-67(6)53-45-37-29-21-13-17-25-33-41-49-57-74(79)87-63-72(93-76(81)59-51-43-35-27-19-15-23-31-39-47-55-69(8)11-3)65-91-95(84,85)89-61-70(77)60-88-94(82,83)90-64-71(62-86-73(78)56-48-40-32-24-16-12-20-28-36-44-52-66(4)5)92-75(80)58-50-42-34-26-18-14-22-30-38-46-54-68(7)10-2/h66-72,77H,9-65H2,1-8H3,(H,82,83)(H,84,85)/t67?,68?,69?,70-,71+,72+/m0/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate?

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate has a molecular weight of 1395.95 g/mol, XLogP of 22.04, 73 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylhexadecanoyloxy)-3-(14-methylpentadecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(14-methylhexadecanoyloxy)propyl] 14-methylhexadecanoate is sourced from PubChem (CID 156960644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).