1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-methylpentanedioate

C45H75NO14 — CID 90807194

About 1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-methylpentanedioate

1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-methylpentanedioate (PubChem CID 90807194) has the molecular formula C45H75NO14 and a molecular weight of 854.09 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-methylpentanedioate.

Molecular Properties

• Compound Name: 1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-methylpentanedioate
• PubChem CID: 90807194
• Molecular Formula: C45H75NO14
• Molecular Weight: 854.09 g/mol
• Exact Mass: 853.52
• IUPAC Name: 1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-methylpentanedioate
• SMILES: CCc1cccc(CC)c1-n1c(O)c(C)c(CC(CC(C)C(=O)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O)C(=O)OCCO)c1O
• InChI: InChI=1S/C45H75NO14/c1-12-37-15-14-16-38(13-2)41(37)46-42(49)36(11)40(43(46)50)20-39(45(52)53-18-17-47)19-28(3)44(51)60-27-35(10)59-26-34(9)58-25-33(8)57-24-32(7)56-23-31(6)55-22-30(5)54-21-29(4)48/h14-16,28-35,39,47-50H,12-13,17-27H2,1-11H3
• InChIKey: WVIZNEUZMWWQKK-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 193.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.09
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-methylpentanedioate?

The IUPAC name of 1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-methylpentanedioate (CID 90807194) is 1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-methylpentanedioate.

What is the SMILES notation for 1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-methylpentanedioate?

The canonical SMILES for 1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-methylpentanedioate is CCc1cccc(CC)c1-n1c(O)c(C)c(CC(CC(C)C(=O)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O)C(=O)OCCO)c1O.

What is the InChIKey of 1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-methylpentanedioate?

The InChIKey is WVIZNEUZMWWQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H75NO14/c1-12-37-15-14-16-38(13-2)41(37)46-42(49)36(11)40(43(46)50)20-39(45(52)53-18-17-47)19-28(3)44(51)60-27-35(10)59-26-34(9)58-25-33(8)57-24-32(7)56-23-31(6)55-22-30(5)54-21-29(4)48/h14-16,28-35,39,47-50H,12-13,17-27H2,1-11H3.

What are the key properties of 1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-methylpentanedioate?

1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-methylpentanedioate has a molecular weight of 854.09 g/mol, XLogP of 5.40, 31 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-(2-hydroxyethyl) 5-O-[2-[2-[2-[2-[2-[2-(2-hydroxypropoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propyl] 2-[[1-(2,6-diethylphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]methyl]-4-methylpentanedioate is sourced from PubChem (CID 90807194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).