[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[acetyl(prop-2-enyl)amino]-5-hydroxy-2-(hydroxymethyl)-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] hydrogen sulfate

C23H39NO18S — CID 10508440

About [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[acetyl(prop-2-enyl)amino]-5-hydroxy-2-(hydroxymethyl)-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] hydrogen sulfate

[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[acetyl(prop-2-enyl)amino]-5-hydroxy-2-(hydroxymethyl)-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] hydrogen sulfate (PubChem CID 10508440) has the molecular formula C23H39NO18S and a molecular weight of 649.62 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[acetyl(prop-2-enyl)amino]-5-hydroxy-2-(hydroxymethyl)-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] hydrogen sulfate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[acetyl(prop-2-enyl)amino]-5-hydroxy-2-(hydroxymethyl)-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] hydrogen sulfate
• PubChem CID: 10508440
• Molecular Formula: C23H39NO18S
• Molecular Weight: 649.62 g/mol
• Exact Mass: 649.19
• IUPAC Name: [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[acetyl(prop-2-enyl)amino]-5-hydroxy-2-(hydroxymethyl)-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] hydrogen sulfate
• SMILES: C=CCN(C(C)=O)[C@@H]1O[C@H](CO)[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]1O
• InChI: InChI=1S/C23H39NO18S/c1-4-5-24(9(3)27)21-16(32)20(41-22-15(31)14(30)12(28)8(2)37-22)18(11(7-26)38-21)40-23-17(33)19(42-43(34,35)36)13(29)10(6-25)39-23/h4,8,10-23,25-26,28-33H,1,5-7H2,2-3H3,(H,34,35,36)/t8-,10+,11+,12+,13-,14+,15-,16+,17+,18+,19-,20+,21+,22-,23-/m0/s1
• InChIKey: OAXOEVVBFFTAFP-ZXEHZDMTSA-N
• XLogP: -5.68
• TPSA: 291.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	649.62
LogP ≤ 5	-5.68
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[acetyl(prop-2-enyl)amino]-5-hydroxy-2-(hydroxymethyl)-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] hydrogen sulfate?

The IUPAC name of [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[acetyl(prop-2-enyl)amino]-5-hydroxy-2-(hydroxymethyl)-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] hydrogen sulfate (CID 10508440) is [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[acetyl(prop-2-enyl)amino]-5-hydroxy-2-(hydroxymethyl)-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] hydrogen sulfate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[acetyl(prop-2-enyl)amino]-5-hydroxy-2-(hydroxymethyl)-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] hydrogen sulfate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[acetyl(prop-2-enyl)amino]-5-hydroxy-2-(hydroxymethyl)-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] hydrogen sulfate is C=CCN(C(C)=O)[C@@H]1O[C@H](CO)[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]1O.

What is the InChIKey of [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[acetyl(prop-2-enyl)amino]-5-hydroxy-2-(hydroxymethyl)-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] hydrogen sulfate?

The InChIKey is OAXOEVVBFFTAFP-ZXEHZDMTSA-N. The full InChI is InChI=1S/C23H39NO18S/c1-4-5-24(9(3)27)21-16(32)20(41-22-15(31)14(30)12(28)8(2)37-22)18(11(7-26)38-21)40-23-17(33)19(42-43(34,35)36)13(29)10(6-25)39-23/h4,8,10-23,25-26,28-33H,1,5-7H2,2-3H3,(H,34,35,36)/t8-,10+,11+,12+,13-,14+,15-,16+,17+,18+,19-,20+,21+,22-,23-/m0/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[acetyl(prop-2-enyl)amino]-5-hydroxy-2-(hydroxymethyl)-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] hydrogen sulfate?

[(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[acetyl(prop-2-enyl)amino]-5-hydroxy-2-(hydroxymethyl)-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] hydrogen sulfate has a molecular weight of 649.62 g/mol, XLogP of -5.68, 11 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-2-[(2R,3R,4R,5R,6R)-6-[acetyl(prop-2-enyl)amino]-5-hydroxy-2-(hydroxymethyl)-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] hydrogen sulfate is sourced from PubChem (CID 10508440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).