[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 19-methylicosanoate

C73H142O17P2 — CID 131794280

About [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 19-methylicosanoate

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 19-methylicosanoate (PubChem CID 131794280) has the molecular formula C73H142O17P2 and a molecular weight of 1353.87 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 19-methylicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 19-methylicosanoate
• PubChem CID: 131794280
• Molecular Formula: C73H142O17P2
• Molecular Weight: 1353.87 g/mol
• Exact Mass: 1352.97
• IUPAC Name: [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 19-methylicosanoate
• SMILES: CC(C)CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C
• InChI: InChI=1S/C73H142O17P2/c1-63(2)49-41-33-25-19-14-12-10-9-11-13-15-23-29-39-47-55-72(77)89-68(59-83-70(75)53-45-37-28-22-17-16-20-26-34-42-50-64(3)4)61-87-91(79,80)85-57-67(74)58-86-92(81,82)88-62-69(60-84-71(76)54-46-38-32-31-36-44-52-66(7)8)90-73(78)56-48-40-30-24-18-21-27-35-43-51-65(5)6/h63-69,74H,9-62H2,1-8H3,(H,79,80)(H,81,82)/t67-,68-,69-/m1/s1
• InChIKey: DMPYOQPKOGJMNO-SHBPMHELSA-N
• XLogP: 20.87
• TPSA: 236.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 70
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1353.87
LogP ≤ 5	20.87
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-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 19-methylicosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 19-methylicosanoate (CID 131794280) is [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 19-methylicosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 19-methylicosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 19-methylicosanoate is CC(C)CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 19-methylicosanoate?

The InChIKey is DMPYOQPKOGJMNO-SHBPMHELSA-N. The full InChI is InChI=1S/C73H142O17P2/c1-63(2)49-41-33-25-19-14-12-10-9-11-13-15-23-29-39-47-55-72(77)89-68(59-83-70(75)53-45-37-28-22-17-16-20-26-34-42-50-64(3)4)61-87-91(79,80)85-57-67(74)58-86-92(81,82)88-62-69(60-84-71(76)54-46-38-32-31-36-44-52-66(7)8)90-73(78)56-48-40-30-24-18-21-27-35-43-51-65(5)6/h63-69,74H,9-62H2,1-8H3,(H,79,80)(H,81,82)/t67-,68-,69-/m1/s1.

What are the key properties of [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 19-methylicosanoate?

[(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 19-methylicosanoate has a molecular weight of 1353.87 g/mol, XLogP of 20.87, 70 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[hydroxy-[(2R)-2-hydroxy-3-[hydroxy-[(2R)-2-(13-methyltetradecanoyloxy)-3-(10-methylundecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(14-methylpentadecanoyloxy)propan-2-yl] 19-methylicosanoate is sourced from PubChem (CID 131794280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).