[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate

C73H142O17P2 — CID 131795542

About [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate

[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate (PubChem CID 131795542) has the molecular formula C73H142O17P2 and a molecular weight of 1353.87 g/mol. Its IUPAC name is [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate
• PubChem CID: 131795542
• Molecular Formula: C73H142O17P2
• Molecular Weight: 1353.87 g/mol
• Exact Mass: 1352.97
• IUPAC Name: [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate
• SMILES: CC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C
• InChI: InChI=1S/C73H142O17P2/c1-63(2)49-41-33-25-19-15-13-11-9-10-12-14-16-21-29-39-47-55-72(77)90-69(60-84-71(76)54-46-38-32-31-36-44-52-66(7)8)62-88-92(81,82)86-58-67(74)57-85-91(79,80)87-61-68(59-83-70(75)53-45-37-28-24-23-27-35-43-51-65(5)6)89-73(78)56-48-40-30-22-18-17-20-26-34-42-50-64(3)4/h63-69,74H,9-62H2,1-8H3,(H,79,80)(H,81,82)/t67?,68-,69-/m1/s1
• InChIKey: YPOWWXHZGKPKFZ-GMUISZSCSA-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-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate?

The IUPAC name of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate (CID 131795542) is [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate.

What is the SMILES notation for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate?

The canonical SMILES for [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate is CC(C)CCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C.

What is the InChIKey of [(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate?

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

[(2R)-1-[hydroxy-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate 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-[2-hydroxy-3-[hydroxy-[(2R)-2-(14-methylpentadecanoyloxy)-3-(12-methyltridecanoyloxy)propoxy]phosphoryl]oxypropoxy]phosphoryl]oxy-3-(10-methylundecanoyloxy)propan-2-yl] 20-methylhenicosanoate is sourced from PubChem (CID 131795542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).