2-[2-[2-[2-[4-[2-[2-[[(4S,7E)-7-hydroxy-9-oxo-8-(2,4,6-trimethylphenyl)-3,4,5,6-tetrahydro-2H-oxonin-4-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid

C33H52N2O10 — CID 174321880

About 2-[2-[2-[2-[4-[2-[2-[[(4S,7E)-7-hydroxy-9-oxo-8-(2,4,6-trimethylphenyl)-3,4,5,6-tetrahydro-2H-oxonin-4-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid

2-[2-[2-[2-[4-[2-[2-[[(4S,7E)-7-hydroxy-9-oxo-8-(2,4,6-trimethylphenyl)-3,4,5,6-tetrahydro-2H-oxonin-4-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid (PubChem CID 174321880) has the molecular formula C33H52N2O10 and a molecular weight of 636.78 g/mol. Its IUPAC name is 2-[2-[2-[2-[4-[2-[2-[[(4S,7E)-7-hydroxy-9-oxo-8-(2,4,6-trimethylphenyl)-3,4,5,6-tetrahydro-2H-oxonin-4-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[4-[2-[2-[[(4S,7E)-7-hydroxy-9-oxo-8-(2,4,6-trimethylphenyl)-3,4,5,6-tetrahydro-2H-oxonin-4-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid
• PubChem CID: 174321880
• Molecular Formula: C33H52N2O10
• Molecular Weight: 636.78 g/mol
• Exact Mass: 636.36
• IUPAC Name: 2-[2-[2-[2-[4-[2-[2-[[(4S,7E)-7-hydroxy-9-oxo-8-(2,4,6-trimethylphenyl)-3,4,5,6-tetrahydro-2H-oxonin-4-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid
• SMILES: Cc1cc(C)c(/C2=C(\O)CC[C@H](OCCOCCN3CCN(CCOCCOCCOCC(=O)O)CC3)CCOC2=O)c(C)c1
• InChI: InChI=1S/C33H52N2O10/c1-25-22-26(2)31(27(3)23-25)32-29(36)5-4-28(6-13-45-33(32)39)44-21-20-41-15-12-35-9-7-34(8-10-35)11-14-40-16-17-42-18-19-43-24-30(37)38/h22-23,28,36H,4-21,24H2,1-3H3,(H,37,38)/b32-29+/t28-/m0/s1
• InChIKey: RNFALFCLEVZJEG-KLZLXOCPSA-N
• XLogP: 2.76
• TPSA: 136.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.78
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[4-[2-[2-[[(4S,7E)-7-hydroxy-9-oxo-8-(2,4,6-trimethylphenyl)-3,4,5,6-tetrahydro-2H-oxonin-4-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?

The IUPAC name of 2-[2-[2-[2-[4-[2-[2-[[(4S,7E)-7-hydroxy-9-oxo-8-(2,4,6-trimethylphenyl)-3,4,5,6-tetrahydro-2H-oxonin-4-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid (CID 174321880) is 2-[2-[2-[2-[4-[2-[2-[[(4S,7E)-7-hydroxy-9-oxo-8-(2,4,6-trimethylphenyl)-3,4,5,6-tetrahydro-2H-oxonin-4-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid.

What is the SMILES notation for 2-[2-[2-[2-[4-[2-[2-[[(4S,7E)-7-hydroxy-9-oxo-8-(2,4,6-trimethylphenyl)-3,4,5,6-tetrahydro-2H-oxonin-4-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?

The canonical SMILES for 2-[2-[2-[2-[4-[2-[2-[[(4S,7E)-7-hydroxy-9-oxo-8-(2,4,6-trimethylphenyl)-3,4,5,6-tetrahydro-2H-oxonin-4-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid is Cc1cc(C)c(/C2=C(\O)CC[C@H](OCCOCCN3CCN(CCOCCOCCOCC(=O)O)CC3)CCOC2=O)c(C)c1.

What is the InChIKey of 2-[2-[2-[2-[4-[2-[2-[[(4S,7E)-7-hydroxy-9-oxo-8-(2,4,6-trimethylphenyl)-3,4,5,6-tetrahydro-2H-oxonin-4-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?

The InChIKey is RNFALFCLEVZJEG-KLZLXOCPSA-N. The full InChI is InChI=1S/C33H52N2O10/c1-25-22-26(2)31(27(3)23-25)32-29(36)5-4-28(6-13-45-33(32)39)44-21-20-41-15-12-35-9-7-34(8-10-35)11-14-40-16-17-42-18-19-43-24-30(37)38/h22-23,28,36H,4-21,24H2,1-3H3,(H,37,38)/b32-29+/t28-/m0/s1.

What are the key properties of 2-[2-[2-[2-[4-[2-[2-[[(4S,7E)-7-hydroxy-9-oxo-8-(2,4,6-trimethylphenyl)-3,4,5,6-tetrahydro-2H-oxonin-4-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid?

2-[2-[2-[2-[4-[2-[2-[[(4S,7E)-7-hydroxy-9-oxo-8-(2,4,6-trimethylphenyl)-3,4,5,6-tetrahydro-2H-oxonin-4-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid has a molecular weight of 636.78 g/mol, XLogP of 2.76, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[4-[2-[2-[[(4S,7E)-7-hydroxy-9-oxo-8-(2,4,6-trimethylphenyl)-3,4,5,6-tetrahydro-2H-oxonin-4-yl]oxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]acetic acid is sourced from PubChem (CID 174321880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).