[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 19-methylicosanoate

C69H134O17P2 — CID 131793953

About [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 19-methylicosanoate

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 19-methylicosanoate (PubChem CID 131793953) has the molecular formula C69H134O17P2 and a molecular weight of 1297.76 g/mol. Its IUPAC name is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 19-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 19-methylicosanoate
• PubChem CID: 131793953
• Molecular Formula: C69H134O17P2
• Molecular Weight: 1297.76 g/mol
• Exact Mass: 1296.91
• IUPAC Name: [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 19-methylicosanoate
• SMILES: CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C
• InChI: InChI=1S/C69H134O17P2/c1-9-62(8)48-40-32-26-28-36-44-52-69(74)86-65(55-79-66(71)49-41-33-23-18-16-14-12-10-11-13-15-17-21-29-37-45-59(2)3)58-84-88(77,78)82-54-63(70)53-81-87(75,76)83-57-64(56-80-67(72)50-42-34-27-25-31-39-47-61(6)7)85-68(73)51-43-35-24-20-19-22-30-38-46-60(4)5/h59-65,70H,9-58H2,1-8H3,(H,75,76)(H,77,78)/t62?,63-,64+,65+/m0/s1
• InChIKey: HENRVZPQUNCZBH-PJJXRTPTSA-N
• XLogP: 19.31
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 66
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.76
LogP ≤ 5	19.31
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-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 19-methylicosanoate?

The IUPAC name of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 19-methylicosanoate (CID 131793953) is [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 19-methylicosanoate.

What is the SMILES notation for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 19-methylicosanoate?

The canonical SMILES for [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 19-methylicosanoate is CCC(C)CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 19-methylicosanoate?

The InChIKey is HENRVZPQUNCZBH-PJJXRTPTSA-N. The full InChI is InChI=1S/C69H134O17P2/c1-9-62(8)48-40-32-26-28-36-44-52-69(74)86-65(55-79-66(71)49-41-33-23-18-16-14-12-10-11-13-15-17-21-29-37-45-59(2)3)58-84-88(77,78)82-54-63(70)53-81-87(75,76)83-57-64(56-80-67(72)50-42-34-27-25-31-39-47-61(6)7)85-68(73)51-43-35-24-20-19-22-30-38-46-60(4)5/h59-65,70H,9-58H2,1-8H3,(H,75,76)(H,77,78)/t62?,63-,64+,65+/m0/s1.

What are the key properties of [(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 19-methylicosanoate?

[(2R)-3-[hydroxy-[(2S)-2-hydroxy-3-[hydroxy-[(2R)-2-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 19-methylicosanoate has a molecular weight of 1297.76 g/mol, XLogP of 19.31, 66 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-(12-methyltridecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-2-(10-methyldodecanoyloxy)propyl] 19-methylicosanoate is sourced from PubChem (CID 131793953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).