sodium [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(aminomethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate

C30H53N2NaO19S — CID 23711610

About sodium [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(aminomethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate

sodium [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(aminomethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate (PubChem CID 23711610) has the molecular formula C30H53N2NaO19S and a molecular weight of 800.81 g/mol. Its IUPAC name is sodium [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(aminomethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate.

Molecular Properties

• Compound Name: sodium [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(aminomethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate
• PubChem CID: 23711610
• Molecular Formula: C30H53N2NaO19S
• Molecular Weight: 800.81 g/mol
• Exact Mass: 800.29
• IUPAC Name: sodium [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(aminomethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate
• SMILES: COC(=O)CCCCCCCCO[C@@H]1O[C@H](CN)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O.[Na+]
• InChI: InChI=1S/C30H54N2O19S.Na/c1-14-20(36)22(38)23(39)29(46-14)50-26-19(32-15(2)34)28(45-11-9-7-5-4-6-8-10-18(35)44-3)47-16(12-31)25(26)49-30-24(40)27(51-52(41,42)43)21(37)17(13-33)48-30;/h14,16-17,19-30,33,36-40H,4-13,31H2,1-3H3,(H,32,34)(H,41,42,43);/q;+1/p-1/t14-,16+,17+,19+,20+,21-,22+,23-,24+,25+,26+,27-,28+,29-,30-;/m0./s1
• InChIKey: KUYKQFSMZWOHMR-GDCBIZRJSA-M
• XLogP: -7.02
• TPSA: 324.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.81
LogP ≤ 5	-7.02
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 sodium [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(aminomethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate?

The IUPAC name of sodium [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(aminomethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate (CID 23711610) is sodium [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(aminomethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate.

What is the SMILES notation for sodium [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(aminomethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate?

The canonical SMILES for sodium [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(aminomethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate is COC(=O)CCCCCCCCO[C@@H]1O[C@H](CN)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(=O)(=O)[O-])[C@H]2O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1NC(C)=O.[Na+].

What is the InChIKey of sodium [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(aminomethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate?

The InChIKey is KUYKQFSMZWOHMR-GDCBIZRJSA-M. The full InChI is InChI=1S/C30H54N2O19S.Na/c1-14-20(36)22(38)23(39)29(46-14)50-26-19(32-15(2)34)28(45-11-9-7-5-4-6-8-10-18(35)44-3)47-16(12-31)25(26)49-30-24(40)27(51-52(41,42)43)21(37)17(13-33)48-30;/h14,16-17,19-30,33,36-40H,4-13,31H2,1-3H3,(H,32,34)(H,41,42,43);/q;+1/p-1/t14-,16+,17+,19+,20+,21-,22+,23-,24+,25+,26+,27-,28+,29-,30-;/m0./s1.

What are the key properties of sodium [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(aminomethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate?

sodium [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(aminomethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate has a molecular weight of 800.81 g/mol, XLogP of -7.02, 19 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-2-(aminomethyl)-6-(9-methoxy-9-oxononoxy)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] sulfate is sourced from PubChem (CID 23711610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).