5-[2-[1-hydroxy-7-[2-hydroxy-1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethoxy]-4,4,7-trimethyloctan-2-yl]oxy-2-[8-hydroxy-2,5,5-trimethyl-7-[1-[(2-methylpropan-2-yl)oxy]-2-[5-oxo-5-[2-[3-(2-propoxyethoxy)propanoylamino]ethylamino]pentanoyl]oxyethoxy]octan-2-yl]oxyethoxy]-5-oxopentanoic acid

C59H112N2O20 — CID 123942858

About 5-[2-[1-hydroxy-7-[2-hydroxy-1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethoxy]-4,4,7-trimethyloctan-2-yl]oxy-2-[8-hydroxy-2,5,5-trimethyl-7-[1-[(2-methylpropan-2-yl)oxy]-2-[5-oxo-5-[2-[3-(2-propoxyethoxy)propanoylamino]ethylamino]pentanoyl]oxyethoxy]octan-2-yl]oxyethoxy]-5-oxopentanoic acid

5-[2-[1-hydroxy-7-[2-hydroxy-1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethoxy]-4,4,7-trimethyloctan-2-yl]oxy-2-[8-hydroxy-2,5,5-trimethyl-7-[1-[(2-methylpropan-2-yl)oxy]-2-[5-oxo-5-[2-[3-(2-propoxyethoxy)propanoylamino]ethylamino]pentanoyl]oxyethoxy]octan-2-yl]oxyethoxy]-5-oxopentanoic acid (PubChem CID 123942858) has the molecular formula C59H112N2O20 and a molecular weight of 1169.54 g/mol. Its IUPAC name is 5-[2-[1-hydroxy-7-[2-hydroxy-1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethoxy]-4,4,7-trimethyloctan-2-yl]oxy-2-[8-hydroxy-2,5,5-trimethyl-7-[1-[(2-methylpropan-2-yl)oxy]-2-[5-oxo-5-[2-[3-(2-propoxyethoxy)propanoylamino]ethylamino]pentanoyl]oxyethoxy]octan-2-yl]oxyethoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[2-[1-hydroxy-7-[2-hydroxy-1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethoxy]-4,4,7-trimethyloctan-2-yl]oxy-2-[8-hydroxy-2,5,5-trimethyl-7-[1-[(2-methylpropan-2-yl)oxy]-2-[5-oxo-5-[2-[3-(2-propoxyethoxy)propanoylamino]ethylamino]pentanoyl]oxyethoxy]octan-2-yl]oxyethoxy]-5-oxopentanoic acid
• PubChem CID: 123942858
• Molecular Formula: C59H112N2O20
• Molecular Weight: 1169.54 g/mol
• Exact Mass: 1168.78
• IUPAC Name: 5-[2-[1-hydroxy-7-[2-hydroxy-1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethoxy]-4,4,7-trimethyloctan-2-yl]oxy-2-[8-hydroxy-2,5,5-trimethyl-7-[1-[(2-methylpropan-2-yl)oxy]-2-[5-oxo-5-[2-[3-(2-propoxyethoxy)propanoylamino]ethylamino]pentanoyl]oxyethoxy]octan-2-yl]oxyethoxy]-5-oxopentanoic acid
• SMILES: CCCOCCOCCC(=O)NCCNC(=O)CCCC(=O)OCC(OC(CO)CC(C)(C)CCC(C)(C)OC(COC(=O)CCCC(=O)O)OC(CO)CC(C)(C)CCC(C)(C)OC(CO)OC(CO)CC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C59H112N2O20/c1-16-30-72-32-33-73-31-23-47(67)61-29-28-60-46(66)19-17-21-49(70)74-41-52(79-55(5,6)7)77-44(38-63)35-57(10,11)25-27-59(14,15)81-53(42-75-50(71)22-18-20-48(68)69)78-45(39-64)36-56(8,9)24-26-58(12,13)80-51(40-65)76-43(37-62)34-54(2,3)4/h43-45,51-53,62-65H,16-42H2,1-15H3,(H,60,66)(H,61,67)(H,68,69)
• InChIKey: VFAYZWYHSSHZEM-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 302.86 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 49
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1169.54
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-hydroxy-7-[2-hydroxy-1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethoxy]-4,4,7-trimethyloctan-2-yl]oxy-2-[8-hydroxy-2,5,5-trimethyl-7-[1-[(2-methylpropan-2-yl)oxy]-2-[5-oxo-5-[2-[3-(2-propoxyethoxy)propanoylamino]ethylamino]pentanoyl]oxyethoxy]octan-2-yl]oxyethoxy]-5-oxopentanoic acid?

The IUPAC name of 5-[2-[1-hydroxy-7-[2-hydroxy-1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethoxy]-4,4,7-trimethyloctan-2-yl]oxy-2-[8-hydroxy-2,5,5-trimethyl-7-[1-[(2-methylpropan-2-yl)oxy]-2-[5-oxo-5-[2-[3-(2-propoxyethoxy)propanoylamino]ethylamino]pentanoyl]oxyethoxy]octan-2-yl]oxyethoxy]-5-oxopentanoic acid (CID 123942858) is 5-[2-[1-hydroxy-7-[2-hydroxy-1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethoxy]-4,4,7-trimethyloctan-2-yl]oxy-2-[8-hydroxy-2,5,5-trimethyl-7-[1-[(2-methylpropan-2-yl)oxy]-2-[5-oxo-5-[2-[3-(2-propoxyethoxy)propanoylamino]ethylamino]pentanoyl]oxyethoxy]octan-2-yl]oxyethoxy]-5-oxopentanoic acid.

What is the SMILES notation for 5-[2-[1-hydroxy-7-[2-hydroxy-1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethoxy]-4,4,7-trimethyloctan-2-yl]oxy-2-[8-hydroxy-2,5,5-trimethyl-7-[1-[(2-methylpropan-2-yl)oxy]-2-[5-oxo-5-[2-[3-(2-propoxyethoxy)propanoylamino]ethylamino]pentanoyl]oxyethoxy]octan-2-yl]oxyethoxy]-5-oxopentanoic acid?

The canonical SMILES for 5-[2-[1-hydroxy-7-[2-hydroxy-1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethoxy]-4,4,7-trimethyloctan-2-yl]oxy-2-[8-hydroxy-2,5,5-trimethyl-7-[1-[(2-methylpropan-2-yl)oxy]-2-[5-oxo-5-[2-[3-(2-propoxyethoxy)propanoylamino]ethylamino]pentanoyl]oxyethoxy]octan-2-yl]oxyethoxy]-5-oxopentanoic acid is CCCOCCOCCC(=O)NCCNC(=O)CCCC(=O)OCC(OC(CO)CC(C)(C)CCC(C)(C)OC(COC(=O)CCCC(=O)O)OC(CO)CC(C)(C)CCC(C)(C)OC(CO)OC(CO)CC(C)(C)C)OC(C)(C)C.

What is the InChIKey of 5-[2-[1-hydroxy-7-[2-hydroxy-1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethoxy]-4,4,7-trimethyloctan-2-yl]oxy-2-[8-hydroxy-2,5,5-trimethyl-7-[1-[(2-methylpropan-2-yl)oxy]-2-[5-oxo-5-[2-[3-(2-propoxyethoxy)propanoylamino]ethylamino]pentanoyl]oxyethoxy]octan-2-yl]oxyethoxy]-5-oxopentanoic acid?

The InChIKey is VFAYZWYHSSHZEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H112N2O20/c1-16-30-72-32-33-73-31-23-47(67)61-29-28-60-46(66)19-17-21-49(70)74-41-52(79-55(5,6)7)77-44(38-63)35-57(10,11)25-27-59(14,15)81-53(42-75-50(71)22-18-20-48(68)69)78-45(39-64)36-56(8,9)24-26-58(12,13)80-51(40-65)76-43(37-62)34-54(2,3)4/h43-45,51-53,62-65H,16-42H2,1-15H3,(H,60,66)(H,61,67)(H,68,69).

What are the key properties of 5-[2-[1-hydroxy-7-[2-hydroxy-1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethoxy]-4,4,7-trimethyloctan-2-yl]oxy-2-[8-hydroxy-2,5,5-trimethyl-7-[1-[(2-methylpropan-2-yl)oxy]-2-[5-oxo-5-[2-[3-(2-propoxyethoxy)propanoylamino]ethylamino]pentanoyl]oxyethoxy]octan-2-yl]oxyethoxy]-5-oxopentanoic acid?

5-[2-[1-hydroxy-7-[2-hydroxy-1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethoxy]-4,4,7-trimethyloctan-2-yl]oxy-2-[8-hydroxy-2,5,5-trimethyl-7-[1-[(2-methylpropan-2-yl)oxy]-2-[5-oxo-5-[2-[3-(2-propoxyethoxy)propanoylamino]ethylamino]pentanoyl]oxyethoxy]octan-2-yl]oxyethoxy]-5-oxopentanoic acid has a molecular weight of 1169.54 g/mol, XLogP of 6.90, 49 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[1-hydroxy-7-[2-hydroxy-1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethoxy]-4,4,7-trimethyloctan-2-yl]oxy-2-[8-hydroxy-2,5,5-trimethyl-7-[1-[(2-methylpropan-2-yl)oxy]-2-[5-oxo-5-[2-[3-(2-propoxyethoxy)propanoylamino]ethylamino]pentanoyl]oxyethoxy]octan-2-yl]oxyethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 123942858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).