6-[(6S)-5-acetamido-1,2,6-trihydroxy-7-methyl-3-sulfooxyoctan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C17H31NO15S — CID 146551254

About 6-[(6S)-5-acetamido-1,2,6-trihydroxy-7-methyl-3-sulfooxyoctan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[(6S)-5-acetamido-1,2,6-trihydroxy-7-methyl-3-sulfooxyoctan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 146551254) has the molecular formula C17H31NO15S and a molecular weight of 521.49 g/mol. Its IUPAC name is 6-[(6S)-5-acetamido-1,2,6-trihydroxy-7-methyl-3-sulfooxyoctan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[(6S)-5-acetamido-1,2,6-trihydroxy-7-methyl-3-sulfooxyoctan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 146551254
• Molecular Formula: C17H31NO15S
• Molecular Weight: 521.49 g/mol
• Exact Mass: 521.14
• IUPAC Name: 6-[(6S)-5-acetamido-1,2,6-trihydroxy-7-methyl-3-sulfooxyoctan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)NC(C(OC1OC(C(=O)O)C(O)C(O)C1O)C(OS(=O)(=O)O)C(O)CO)[C@@H](O)C(C)C
• InChI: InChI=1S/C17H31NO15S/c1-5(2)9(22)8(18-6(3)20)14(13(7(21)4-19)33-34(28,29)30)31-17-12(25)10(23)11(24)15(32-17)16(26)27/h5,7-15,17,19,21-25H,4H2,1-3H3,(H,18,20)(H,26,27)(H,28,29,30)/t7?,8?,9-,10?,11?,12?,13?,14?,15?,17?/m0/s1
• InChIKey: LNFZJVHZILFQPY-KCKYKEJFSA-N
• XLogP: -4.67
• TPSA: 269.84 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	521.49
LogP ≤ 5	-4.67
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(6S)-5-acetamido-1,2,6-trihydroxy-7-methyl-3-sulfooxyoctan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of 6-[(6S)-5-acetamido-1,2,6-trihydroxy-7-methyl-3-sulfooxyoctan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 146551254) is 6-[(6S)-5-acetamido-1,2,6-trihydroxy-7-methyl-3-sulfooxyoctan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for 6-[(6S)-5-acetamido-1,2,6-trihydroxy-7-methyl-3-sulfooxyoctan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for 6-[(6S)-5-acetamido-1,2,6-trihydroxy-7-methyl-3-sulfooxyoctan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CC(=O)NC(C(OC1OC(C(=O)O)C(O)C(O)C1O)C(OS(=O)(=O)O)C(O)CO)[C@@H](O)C(C)C.

What is the InChIKey of 6-[(6S)-5-acetamido-1,2,6-trihydroxy-7-methyl-3-sulfooxyoctan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is LNFZJVHZILFQPY-KCKYKEJFSA-N. The full InChI is InChI=1S/C17H31NO15S/c1-5(2)9(22)8(18-6(3)20)14(13(7(21)4-19)33-34(28,29)30)31-17-12(25)10(23)11(24)15(32-17)16(26)27/h5,7-15,17,19,21-25H,4H2,1-3H3,(H,18,20)(H,26,27)(H,28,29,30)/t7?,8?,9-,10?,11?,12?,13?,14?,15?,17?/m0/s1.

What are the key properties of 6-[(6S)-5-acetamido-1,2,6-trihydroxy-7-methyl-3-sulfooxyoctan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

6-[(6S)-5-acetamido-1,2,6-trihydroxy-7-methyl-3-sulfooxyoctan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 521.49 g/mol, XLogP of -4.67, 12 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(6S)-5-acetamido-1,2,6-trihydroxy-7-methyl-3-sulfooxyoctan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 146551254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).