[(2R,3S,5R,6R)-5-acetamido-3-[(2S,3S,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3S,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate

C46H82N4O24S — CID 153305703

About [(2R,3S,5R,6R)-5-acetamido-3-[(2S,3S,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3S,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate

[(2R,3S,5R,6R)-5-acetamido-3-[(2S,3S,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3S,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate (PubChem CID 153305703) has the molecular formula C46H82N4O24S and a molecular weight of 1107.23 g/mol. Its IUPAC name is [(2R,3S,5R,6R)-5-acetamido-3-[(2S,3S,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3S,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate.

Molecular Properties

• Compound Name: [(2R,3S,5R,6R)-5-acetamido-3-[(2S,3S,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3S,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
• PubChem CID: 153305703
• Molecular Formula: C46H82N4O24S
• Molecular Weight: 1107.23 g/mol
• Exact Mass: 1106.50
• IUPAC Name: [(2R,3S,5R,6R)-5-acetamido-3-[(2S,3S,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3S,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@H]1C(O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1C(O)[C@@H](NC(C)=O)[C@H](O[C@H]2C(O)[C@H](NC(C)=O)[C@H](O[C@H]3C(O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3COS(=O)(=O)O)O[C@@H]2CO)O[C@@H]1CO
• InChI: InChI=1S/C46H82N4O24S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(57)50-32-36(59)35(58)26(19-51)69-44(32)72-40-27(20-52)70-45(33(38(40)61)48-24(3)55)73-41-28(21-53)71-46(34(39(41)62)49-25(4)56)74-42-29(22-67-75(64,65)66)68-43(63)31(37(42)60)47-23(2)54/h26-29,31-46,51-53,58-63H,5-22H2,1-4H3,(H,47,54)(H,48,55)(H,49,56)(H,50,57)(H,64,65,66)/t26-,27-,28-,29-,31-,32+,33-,34+,35-,36?,37?,38?,39?,40-,41-,42-,43-,44+,45+,46+/m1/s1
• InChIKey: YERGDESYIDCRES-UMSBVLMBSA-N
• XLogP: -3.89
• TPSA: 426.68 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 23
• Rotatable Bonds: 30
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.23
LogP ≤ 5	-3.89
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R,6R)-5-acetamido-3-[(2S,3S,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3S,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The IUPAC name of [(2R,3S,5R,6R)-5-acetamido-3-[(2S,3S,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3S,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate (CID 153305703) is [(2R,3S,5R,6R)-5-acetamido-3-[(2S,3S,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3S,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate.

What is the SMILES notation for [(2R,3S,5R,6R)-5-acetamido-3-[(2S,3S,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3S,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The canonical SMILES for [(2R,3S,5R,6R)-5-acetamido-3-[(2S,3S,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3S,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate is CCCCCCCCCCCCCCCC(=O)N[C@H]1C(O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1C(O)[C@@H](NC(C)=O)[C@H](O[C@H]2C(O)[C@H](NC(C)=O)[C@H](O[C@H]3C(O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3COS(=O)(=O)O)O[C@@H]2CO)O[C@@H]1CO.

What is the InChIKey of [(2R,3S,5R,6R)-5-acetamido-3-[(2S,3S,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3S,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

The InChIKey is YERGDESYIDCRES-UMSBVLMBSA-N. The full InChI is InChI=1S/C46H82N4O24S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(57)50-32-36(59)35(58)26(19-51)69-44(32)72-40-27(20-52)70-45(33(38(40)61)48-24(3)55)73-41-28(21-53)71-46(34(39(41)62)49-25(4)56)74-42-29(22-67-75(64,65)66)68-43(63)31(37(42)60)47-23(2)54/h26-29,31-46,51-53,58-63H,5-22H2,1-4H3,(H,47,54)(H,48,55)(H,49,56)(H,50,57)(H,64,65,66)/t26-,27-,28-,29-,31-,32+,33-,34+,35-,36?,37?,38?,39?,40-,41-,42-,43-,44+,45+,46+/m1/s1.

What are the key properties of [(2R,3S,5R,6R)-5-acetamido-3-[(2S,3S,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3S,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate?

[(2R,3S,5R,6R)-5-acetamido-3-[(2S,3S,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3S,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate has a molecular weight of 1107.23 g/mol, XLogP of -3.89, 30 rotatable bonds, 14 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R,6R)-5-acetamido-3-[(2S,3S,5S,6R)-3-acetamido-5-[(2S,3R,5S,6R)-3-acetamido-5-[(2S,3S,5S,6R)-3-(hexadecanoylamino)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate is sourced from PubChem (CID 153305703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).