(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C26H48O19S — CID 101468807

About (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 101468807) has the molecular formula C26H48O19S and a molecular weight of 696.72 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• PubChem CID: 101468807
• Molecular Formula: C26H48O19S
• Molecular Weight: 696.72 g/mol
• Exact Mass: 696.25
• IUPAC Name: (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES: OC[C@H]1O[C@H](O[C@@H]2C(O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OCCOCCOCCOCCS)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O
• InChI: InChI=1S/C26H48O19S/c27-9-12-15(30)16(31)19(34)25(41-12)44-23-14(11-29)43-26(21(36)18(23)33)45-22-13(10-28)42-24(20(35)17(22)32)40-6-5-38-2-1-37-3-4-39-7-8-46/h12-36,46H,1-11H2/t12-,13-,14-,15+,16+,17-,18?,19-,20-,21-,22-,23+,24-,25-,26+/m1/s1
• InChIKey: GRNVXDUWOUKSOW-ZQQNORAOSA-N
• XLogP: -6.57
• TPSA: 285.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	696.72
LogP ≤ 5	-6.57
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The IUPAC name of (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 101468807) is (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

What is the SMILES notation for (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The canonical SMILES for (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@H](O[C@@H]2C(O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](OCCOCCOCCOCCS)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

The InChIKey is GRNVXDUWOUKSOW-ZQQNORAOSA-N. The full InChI is InChI=1S/C26H48O19S/c27-9-12-15(30)16(31)19(34)25(41-12)44-23-14(11-29)43-26(21(36)18(23)33)45-22-13(10-28)42-24(20(35)17(22)32)40-6-5-38-2-1-37-3-4-39-7-8-46/h12-36,46H,1-11H2/t12-,13-,14-,15+,16+,17-,18?,19-,20-,21-,22-,23+,24-,25-,26+/m1/s1.

What are the key properties of (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?

(2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 696.72 g/mol, XLogP of -6.57, 19 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,4S,5R,6R)-2-[(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-[2-[2-(2-sulfanylethoxy)ethoxy]ethoxy]ethoxy]oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 101468807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).