sodium [(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[9-oxo-9-(2-prop-2-enoylhydrazinyl)nonoxy]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] sulfate

C30H51N2NaO20S — CID 23669280

About sodium [(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[9-oxo-9-(2-prop-2-enoylhydrazinyl)nonoxy]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] sulfate

sodium [(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[9-oxo-9-(2-prop-2-enoylhydrazinyl)nonoxy]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] sulfate (PubChem CID 23669280) has the molecular formula C30H51N2NaO20S and a molecular weight of 814.79 g/mol. Its IUPAC name is sodium [(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[9-oxo-9-(2-prop-2-enoylhydrazinyl)nonoxy]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] sulfate.

Molecular Properties

• Compound Name: sodium [(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[9-oxo-9-(2-prop-2-enoylhydrazinyl)nonoxy]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] sulfate
• PubChem CID: 23669280
• Molecular Formula: C30H51N2NaO20S
• Molecular Weight: 814.79 g/mol
• Exact Mass: 814.27
• IUPAC Name: sodium [(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[9-oxo-9-(2-prop-2-enoylhydrazinyl)nonoxy]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] sulfate
• SMILES: C=CC(=O)NNC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)C(OS(=O)(=O)[O-])[C@H]2O)[C@H](OC2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1O.[Na+]
• InChI: InChI=1S/C30H52N2O20S.Na/c1-3-17(35)31-32-18(36)10-8-6-4-5-7-9-11-46-28-24(42)27(51-29-22(40)21(39)19(37)14(2)47-29)25(16(13-34)49-28)50-30-23(41)26(52-53(43,44)45)20(38)15(12-33)48-30;/h3,14-16,19-30,33-34,37-42H,1,4-13H2,2H3,(H,31,35)(H,32,36)(H,43,44,45);/q;+1/p-1/t14-,15+,16+,19+,20-,21+,22-,23+,24+,25+,26?,27+,28+,29?,30+;/m0./s1
• InChIKey: OUMWIVFHDVJHIY-RGHTUDNOSA-M
• XLogP: -7.97
• TPSA: 341.85 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.79
LogP ≤ 5	-7.97
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 [(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[9-oxo-9-(2-prop-2-enoylhydrazinyl)nonoxy]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] sulfate?

The IUPAC name of sodium [(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[9-oxo-9-(2-prop-2-enoylhydrazinyl)nonoxy]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] sulfate (CID 23669280) is sodium [(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[9-oxo-9-(2-prop-2-enoylhydrazinyl)nonoxy]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] sulfate.

What is the SMILES notation for sodium [(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[9-oxo-9-(2-prop-2-enoylhydrazinyl)nonoxy]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] sulfate?

The canonical SMILES for sodium [(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[9-oxo-9-(2-prop-2-enoylhydrazinyl)nonoxy]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] sulfate is C=CC(=O)NNC(=O)CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@H](O)C(OS(=O)(=O)[O-])[C@H]2O)[C@H](OC2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@H]1O.[Na+].

What is the InChIKey of sodium [(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[9-oxo-9-(2-prop-2-enoylhydrazinyl)nonoxy]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] sulfate?

The InChIKey is OUMWIVFHDVJHIY-RGHTUDNOSA-M. The full InChI is InChI=1S/C30H52N2O20S.Na/c1-3-17(35)31-32-18(36)10-8-6-4-5-7-9-11-46-28-24(42)27(51-29-22(40)21(39)19(37)14(2)47-29)25(16(13-34)49-28)50-30-23(41)26(52-53(43,44)45)20(38)15(12-33)48-30;/h3,14-16,19-30,33-34,37-42H,1,4-13H2,2H3,(H,31,35)(H,32,36)(H,43,44,45);/q;+1/p-1/t14-,15+,16+,19+,20-,21+,22-,23+,24+,25+,26?,27+,28+,29?,30+;/m0./s1.

What are the key properties of sodium [(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[9-oxo-9-(2-prop-2-enoylhydrazinyl)nonoxy]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] sulfate?

sodium [(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[9-oxo-9-(2-prop-2-enoylhydrazinyl)nonoxy]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] sulfate has a molecular weight of 814.79 g/mol, XLogP of -7.97, 19 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-[(2R,3R,4R,5R,6R)-5-hydroxy-2-(hydroxymethyl)-6-[9-oxo-9-(2-prop-2-enoylhydrazinyl)nonoxy]-4-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] sulfate is sourced from PubChem (CID 23669280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).