2-[5-hydroxy-3-[[4-hydroxy-5-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)-6-[4-[2-(4-sulfanylbutanoylamino)ethyl]phenoxy]oxan-4-yl]oxy-3-phenylpropanoic acid

C39H55NO18S — CID 167190782

About 2-[5-hydroxy-3-[[4-hydroxy-5-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)-6-[4-[2-(4-sulfanylbutanoylamino)ethyl]phenoxy]oxan-4-yl]oxy-3-phenylpropanoic acid

2-[5-hydroxy-3-[[4-hydroxy-5-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)-6-[4-[2-(4-sulfanylbutanoylamino)ethyl]phenoxy]oxan-4-yl]oxy-3-phenylpropanoic acid (PubChem CID 167190782) has the molecular formula C39H55NO18S and a molecular weight of 857.92 g/mol. Its IUPAC name is 2-[5-hydroxy-3-[[4-hydroxy-5-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)-6-[4-[2-(4-sulfanylbutanoylamino)ethyl]phenoxy]oxan-4-yl]oxy-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[5-hydroxy-3-[[4-hydroxy-5-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)-6-[4-[2-(4-sulfanylbutanoylamino)ethyl]phenoxy]oxan-4-yl]oxy-3-phenylpropanoic acid
• PubChem CID: 167190782
• Molecular Formula: C39H55NO18S
• Molecular Weight: 857.92 g/mol
• Exact Mass: 857.31
• IUPAC Name: 2-[5-hydroxy-3-[[4-hydroxy-5-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)-6-[4-[2-(4-sulfanylbutanoylamino)ethyl]phenoxy]oxan-4-yl]oxy-3-phenylpropanoic acid
• SMILES: O=C(CCCS)NCCc1ccc(OC2OC(CO)C(OCC3OC(CO)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(OC(Cc3ccccc3)C(=O)O)C2O)cc1
• InChI: InChI=1S/C39H55NO18S/c41-16-24-29(45)31(47)32(48)38(56-24)58-34-27(54-25(17-42)30(34)46)19-52-35-26(18-43)57-39(33(49)36(35)55-23(37(50)51)15-21-5-2-1-3-6-21)53-22-10-8-20(9-11-22)12-13-40-28(44)7-4-14-59/h1-3,5-6,8-11,23-27,29-36,38-39,41-43,45-49,59H,4,7,12-19H2,(H,40,44)(H,50,51)
• InChIKey: DVSVWWLPBCCNMO-UHFFFAOYSA-N
• XLogP: -2.72
• TPSA: 292.85 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.92
LogP ≤ 5	-2.72
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-3-[[4-hydroxy-5-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)-6-[4-[2-(4-sulfanylbutanoylamino)ethyl]phenoxy]oxan-4-yl]oxy-3-phenylpropanoic acid?

The IUPAC name of 2-[5-hydroxy-3-[[4-hydroxy-5-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)-6-[4-[2-(4-sulfanylbutanoylamino)ethyl]phenoxy]oxan-4-yl]oxy-3-phenylpropanoic acid (CID 167190782) is 2-[5-hydroxy-3-[[4-hydroxy-5-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)-6-[4-[2-(4-sulfanylbutanoylamino)ethyl]phenoxy]oxan-4-yl]oxy-3-phenylpropanoic acid.

What is the SMILES notation for 2-[5-hydroxy-3-[[4-hydroxy-5-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)-6-[4-[2-(4-sulfanylbutanoylamino)ethyl]phenoxy]oxan-4-yl]oxy-3-phenylpropanoic acid?

The canonical SMILES for 2-[5-hydroxy-3-[[4-hydroxy-5-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)-6-[4-[2-(4-sulfanylbutanoylamino)ethyl]phenoxy]oxan-4-yl]oxy-3-phenylpropanoic acid is O=C(CCCS)NCCc1ccc(OC2OC(CO)C(OCC3OC(CO)C(O)C3OC3OC(CO)C(O)C(O)C3O)C(OC(Cc3ccccc3)C(=O)O)C2O)cc1.

What is the InChIKey of 2-[5-hydroxy-3-[[4-hydroxy-5-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)-6-[4-[2-(4-sulfanylbutanoylamino)ethyl]phenoxy]oxan-4-yl]oxy-3-phenylpropanoic acid?

The InChIKey is DVSVWWLPBCCNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55NO18S/c41-16-24-29(45)31(47)32(48)38(56-24)58-34-27(54-25(17-42)30(34)46)19-52-35-26(18-43)57-39(33(49)36(35)55-23(37(50)51)15-21-5-2-1-3-6-21)53-22-10-8-20(9-11-22)12-13-40-28(44)7-4-14-59/h1-3,5-6,8-11,23-27,29-36,38-39,41-43,45-49,59H,4,7,12-19H2,(H,40,44)(H,50,51).

What are the key properties of 2-[5-hydroxy-3-[[4-hydroxy-5-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)-6-[4-[2-(4-sulfanylbutanoylamino)ethyl]phenoxy]oxan-4-yl]oxy-3-phenylpropanoic acid?

2-[5-hydroxy-3-[[4-hydroxy-5-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)-6-[4-[2-(4-sulfanylbutanoylamino)ethyl]phenoxy]oxan-4-yl]oxy-3-phenylpropanoic acid has a molecular weight of 857.92 g/mol, XLogP of -2.72, 21 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-hydroxy-3-[[4-hydroxy-5-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxolan-2-yl]methoxy]-2-(hydroxymethyl)-6-[4-[2-(4-sulfanylbutanoylamino)ethyl]phenoxy]oxan-4-yl]oxy-3-phenylpropanoic acid is sourced from PubChem (CID 167190782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).