4-O-(2-hydroxyethyl) 2-O-[2-(pyridin-2-yldisulfanyl)ethyl] 6-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 2,9-dimethyldecane-2,4,6-tricarboxylate

C40H66N2O18S4 — CID 121403694

About 4-O-(2-hydroxyethyl) 2-O-[2-(pyridin-2-yldisulfanyl)ethyl] 6-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 2,9-dimethyldecane-2,4,6-tricarboxylate

4-O-(2-hydroxyethyl) 2-O-[2-(pyridin-2-yldisulfanyl)ethyl] 6-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 2,9-dimethyldecane-2,4,6-tricarboxylate (PubChem CID 121403694) has the molecular formula C40H66N2O18S4 and a molecular weight of 991.23 g/mol. Its IUPAC name is 4-O-(2-hydroxyethyl) 2-O-[2-(pyridin-2-yldisulfanyl)ethyl] 6-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 2,9-dimethyldecane-2,4,6-tricarboxylate.

Molecular Properties

• Compound Name: 4-O-(2-hydroxyethyl) 2-O-[2-(pyridin-2-yldisulfanyl)ethyl] 6-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 2,9-dimethyldecane-2,4,6-tricarboxylate
• PubChem CID: 121403694
• Molecular Formula: C40H66N2O18S4
• Molecular Weight: 991.23 g/mol
• Exact Mass: 990.32
• IUPAC Name: 4-O-(2-hydroxyethyl) 2-O-[2-(pyridin-2-yldisulfanyl)ethyl] 6-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 2,9-dimethyldecane-2,4,6-tricarboxylate
• SMILES: CC(C)CC(CC(CC(C(=O)OCCSSc1ccccn1)C(C)C)C(=O)OCCO)C(=O)OCCSSCCNC(=O)[C@H](O)[C@@H](O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
• InChI: InChI=1S/C40H66N2O18S4/c1-22(2)17-24(18-25(38(54)56-11-10-43)19-26(23(3)4)39(55)58-13-16-63-64-29-7-5-6-8-41-29)37(53)57-12-15-62-61-14-9-42-36(52)33(50)32(49)35(27(46)20-44)60-40-34(51)31(48)30(47)28(21-45)59-40/h5-8,22-28,30-35,40,43-51H,9-21H2,1-4H3,(H,42,52)/t24?,25?,26?,27-,28-,30+,31+,32-,33-,34-,35?,40+/m1/s1
• InChIKey: UWJPCRQHKKCIPH-HNNJGGIASA-N
• XLogP: -0.47
• TPSA: 321.42 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 32
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.23
LogP ≤ 5	-0.47
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-O-(2-hydroxyethyl) 2-O-[2-(pyridin-2-yldisulfanyl)ethyl] 6-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 2,9-dimethyldecane-2,4,6-tricarboxylate?

The IUPAC name of 4-O-(2-hydroxyethyl) 2-O-[2-(pyridin-2-yldisulfanyl)ethyl] 6-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 2,9-dimethyldecane-2,4,6-tricarboxylate (CID 121403694) is 4-O-(2-hydroxyethyl) 2-O-[2-(pyridin-2-yldisulfanyl)ethyl] 6-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 2,9-dimethyldecane-2,4,6-tricarboxylate.

What is the SMILES notation for 4-O-(2-hydroxyethyl) 2-O-[2-(pyridin-2-yldisulfanyl)ethyl] 6-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 2,9-dimethyldecane-2,4,6-tricarboxylate?

The canonical SMILES for 4-O-(2-hydroxyethyl) 2-O-[2-(pyridin-2-yldisulfanyl)ethyl] 6-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 2,9-dimethyldecane-2,4,6-tricarboxylate is CC(C)CC(CC(CC(C(=O)OCCSSc1ccccn1)C(C)C)C(=O)OCCO)C(=O)OCCSSCCNC(=O)[C@H](O)[C@@H](O)C(O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO.

What is the InChIKey of 4-O-(2-hydroxyethyl) 2-O-[2-(pyridin-2-yldisulfanyl)ethyl] 6-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 2,9-dimethyldecane-2,4,6-tricarboxylate?

The InChIKey is UWJPCRQHKKCIPH-HNNJGGIASA-N. The full InChI is InChI=1S/C40H66N2O18S4/c1-22(2)17-24(18-25(38(54)56-11-10-43)19-26(23(3)4)39(55)58-13-16-63-64-29-7-5-6-8-41-29)37(53)57-12-15-62-61-14-9-42-36(52)33(50)32(49)35(27(46)20-44)60-40-34(51)31(48)30(47)28(21-45)59-40/h5-8,22-28,30-35,40,43-51H,9-21H2,1-4H3,(H,42,52)/t24?,25?,26?,27-,28-,30+,31+,32-,33-,34-,35?,40+/m1/s1.

What are the key properties of 4-O-(2-hydroxyethyl) 2-O-[2-(pyridin-2-yldisulfanyl)ethyl] 6-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 2,9-dimethyldecane-2,4,6-tricarboxylate?

4-O-(2-hydroxyethyl) 2-O-[2-(pyridin-2-yldisulfanyl)ethyl] 6-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 2,9-dimethyldecane-2,4,6-tricarboxylate has a molecular weight of 991.23 g/mol, XLogP of -0.47, 32 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-(2-hydroxyethyl) 2-O-[2-(pyridin-2-yldisulfanyl)ethyl] 6-O-[2-[2-[[(2R,3R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyldisulfanyl]ethyl] 2,9-dimethyldecane-2,4,6-tricarboxylate is sourced from PubChem (CID 121403694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).