2-[[6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C26H45NO18S — CID 122463662

About 2-[[6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

2-[[6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 122463662) has the molecular formula C26H45NO18S and a molecular weight of 691.70 g/mol. Its IUPAC name is 2-[[6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• PubChem CID: 122463662
• Molecular Formula: C26H45NO18S
• Molecular Weight: 691.70 g/mol
• Exact Mass: 691.24
• IUPAC Name: 2-[[6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
• SMILES: CC(=O)NC1C(OCCS)OC(CO)C(OC2OC(COC3(C(=O)O)CC(O)C(C)C(C(O)C(O)CO)O3)C(O)C(O)C2O)C1O
• InChI: InChI=1S/C26H45NO18S/c1-9-11(31)5-26(25(38)39,45-21(9)16(33)12(32)6-28)41-8-14-17(34)19(36)20(37)24(43-14)44-22-13(7-29)42-23(40-3-4-46)15(18(22)35)27-10(2)30/h9,11-24,28-29,31-37,46H,3-8H2,1-2H3,(H,27,30)(H,38,39)
• InChIKey: HKLLOBOGWLHBPU-UHFFFAOYSA-N
• XLogP: -5.99
• TPSA: 303.85 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.70
LogP ≤ 5	-5.99
H-Bond Donors ≤ 5	12
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-[[6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The IUPAC name of 2-[[6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 122463662) is 2-[[6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

What is the SMILES notation for 2-[[6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The canonical SMILES for 2-[[6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CC(=O)NC1C(OCCS)OC(CO)C(OC2OC(COC3(C(=O)O)CC(O)C(C)C(C(O)C(O)CO)O3)C(O)C(O)C2O)C1O.

What is the InChIKey of 2-[[6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

The InChIKey is HKLLOBOGWLHBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H45NO18S/c1-9-11(31)5-26(25(38)39,45-21(9)16(33)12(32)6-28)41-8-14-17(34)19(36)20(37)24(43-14)44-22-13(7-29)42-23(40-3-4-46)15(18(22)35)27-10(2)30/h9,11-24,28-29,31-37,46H,3-8H2,1-2H3,(H,27,30)(H,38,39).

What are the key properties of 2-[[6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?

2-[[6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 691.70 g/mol, XLogP of -5.99, 14 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-sulfanylethoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4-hydroxy-5-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 122463662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).