(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C18H31NO13S — CID 3009924

About (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 3009924) has the molecular formula C18H31NO13S and a molecular weight of 501.51 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 3009924
• Molecular Formula: C18H31NO13S
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.15
• IUPAC Name: (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CO[C@@H]1O[C@H](CS[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C18H31NO13S/c1-6(21)19-10-7(22)3-18(17(28)29,32-15(10)11(24)8(23)4-20)33-5-9-12(25)13(26)14(27)16(30-2)31-9/h7-16,20,22-27H,3-5H2,1-2H3,(H,19,21)(H,28,29)/t7-,8+,9+,10+,11+,12-,13-,14+,15+,16+,18-/m0/s1
• InChIKey: WMDMEJIQLIUPHY-ARKNKARJSA-N
• XLogP: -4.68
• TPSA: 235.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	-4.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 3009924) is (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The canonical SMILES for (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CO[C@@H]1O[C@H](CS[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is WMDMEJIQLIUPHY-ARKNKARJSA-N. The full InChI is InChI=1S/C18H31NO13S/c1-6(21)19-10-7(22)3-18(17(28)29,32-15(10)11(24)8(23)4-20)33-5-9-12(25)13(26)14(27)16(30-2)31-9/h7-16,20,22-27H,3-5H2,1-2H3,(H,19,21)(H,28,29)/t7-,8+,9+,10+,11+,12-,13-,14+,15+,16+,18-/m0/s1.

What are the key properties of (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 501.51 g/mol, XLogP of -4.68, 9 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-5-acetamido-4-hydroxy-2-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylsulfanyl]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 3009924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).