disodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

C14H21NNa2O15S — CID 154728824

About disodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate

disodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 154728824) has the molecular formula C14H21NNa2O15S and a molecular weight of 521.36 g/mol. Its IUPAC name is disodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: disodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• PubChem CID: 154728824
• Molecular Formula: C14H21NNa2O15S
• Molecular Weight: 521.36 g/mol
• Exact Mass: 521.04
• IUPAC Name: disodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES: CC(=O)N[C@@H](C=O)[C@@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)COS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C14H23NO15S.2Na/c1-4(17)15-5(2-16)11(7(19)6(18)3-28-31(25,26)27)29-14-10(22)8(20)9(21)12(30-14)13(23)24;;/h2,5-12,14,18-22H,3H2,1H3,(H,15,17)(H,23,24)(H,25,26,27);;/q;2*+1/p-2/t5-,6+,7-,8-,9-,10+,11+,12-,14+;;/m0../s1
• InChIKey: CTIYPOBVRDHWBI-QRIHQGRPSA-L
• XLogP: -13.16
• TPSA: 272.34 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	521.36
LogP ≤ 5	-13.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The IUPAC name of disodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate (CID 154728824) is disodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate.

What is the SMILES notation for disodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The canonical SMILES for disodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is CC(=O)N[C@@H](C=O)[C@@H](O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)COS(=O)(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

The InChIKey is CTIYPOBVRDHWBI-QRIHQGRPSA-L. The full InChI is InChI=1S/C14H23NO15S.2Na/c1-4(17)15-5(2-16)11(7(19)6(18)3-28-31(25,26)27)29-14-10(22)8(20)9(21)12(30-14)13(23)24;;/h2,5-12,14,18-22H,3H2,1H3,(H,15,17)(H,23,24)(H,25,26,27);;/q;2*+1/p-2/t5-,6+,7-,8-,9-,10+,11+,12-,14+;;/m0../s1.

What are the key properties of disodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate?

disodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 521.36 g/mol, XLogP of -13.16, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2S,3S,4S,5R,6R)-6-[(2R,3R,4S,5R)-2-acetamido-4,5-dihydroxy-1-oxo-6-sulfonatooxyhexan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 154728824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).