methyl (2R,4R,5S)-5-acetamido-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate

C41H62N2O14S — CID 159280561

About methyl (2R,4R,5S)-5-acetamido-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate

methyl (2R,4R,5S)-5-acetamido-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate (PubChem CID 159280561) has the molecular formula C41H62N2O14S and a molecular weight of 839.01 g/mol. Its IUPAC name is methyl (2R,4R,5S)-5-acetamido-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4R,5S)-5-acetamido-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate
• PubChem CID: 159280561
• Molecular Formula: C41H62N2O14S
• Molecular Weight: 839.01 g/mol
• Exact Mass: 838.39
• IUPAC Name: methyl (2R,4R,5S)-5-acetamido-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate
• SMILES: COC(=O)[C@@]1(OCCCSCCOCCOCCOCCOCCOCCN)C[C@@H](O)[C@H](NC(C)=O)C([C@H](O)[C@H](O)CCC(=O)c2ccc(-c3ccccc3)cc2)O1
• InChI: InChI=1S/C41H62N2O14S/c1-30(44)43-37-36(47)29-41(40(49)50-2,56-16-6-27-58-28-26-55-25-24-54-23-22-53-21-20-52-19-18-51-17-15-42)57-39(37)38(48)35(46)14-13-34(45)33-11-9-32(10-12-33)31-7-4-3-5-8-31/h3-5,7-12,35-39,46-48H,6,13-29,42H2,1-2H3,(H,43,44)/t35-,36-,37+,38-,39?,41-/m1/s1
• InChIKey: KKXFYGCRSLXHHA-OZOXNZNWSA-N
• XLogP: 1.74
• TPSA: 223.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 31
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.01
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5S)-5-acetamido-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate?

The IUPAC name of methyl (2R,4R,5S)-5-acetamido-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate (CID 159280561) is methyl (2R,4R,5S)-5-acetamido-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2R,4R,5S)-5-acetamido-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate?

The canonical SMILES for methyl (2R,4R,5S)-5-acetamido-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate is COC(=O)[C@@]1(OCCCSCCOCCOCCOCCOCCOCCN)C[C@@H](O)[C@H](NC(C)=O)C([C@H](O)[C@H](O)CCC(=O)c2ccc(-c3ccccc3)cc2)O1.

What is the InChIKey of methyl (2R,4R,5S)-5-acetamido-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate?

The InChIKey is KKXFYGCRSLXHHA-OZOXNZNWSA-N. The full InChI is InChI=1S/C41H62N2O14S/c1-30(44)43-37-36(47)29-41(40(49)50-2,56-16-6-27-58-28-26-55-25-24-54-23-22-53-21-20-52-19-18-51-17-15-42)57-39(37)38(48)35(46)14-13-34(45)33-11-9-32(10-12-33)31-7-4-3-5-8-31/h3-5,7-12,35-39,46-48H,6,13-29,42H2,1-2H3,(H,43,44)/t35-,36-,37+,38-,39?,41-/m1/s1.

What are the key properties of methyl (2R,4R,5S)-5-acetamido-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate?

methyl (2R,4R,5S)-5-acetamido-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate has a molecular weight of 839.01 g/mol, XLogP of 1.74, 31 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4R,5S)-5-acetamido-2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfanyl]propoxy]-6-[(1R,2R)-1,2-dihydroxy-5-oxo-5-(4-phenylphenyl)pentyl]-4-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 159280561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).