(2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid

C28H47N3O19 — CID 102247391

About (2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid

(2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid (PubChem CID 102247391) has the molecular formula C28H47N3O19 and a molecular weight of 729.69 g/mol. Its IUPAC name is (2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid
• PubChem CID: 102247391
• Molecular Formula: C28H47N3O19
• Molecular Weight: 729.69 g/mol
• Exact Mass: 729.28
• IUPAC Name: (2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid
• SMILES: CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](O[C@H](C)[C@H](NC(C)=O)C(=O)O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C28H47N3O19/c1-8(15(25(43)44)29-9(2)34)46-27-17(31-11(4)36)24(50-28-23(42)22(41)19(38)13(6-33)48-28)20(39)14(49-27)7-45-26-16(30-10(3)35)21(40)18(37)12(5-32)47-26/h8,12-24,26-28,32-33,37-42H,5-7H2,1-4H3,(H,29,34)(H,30,35)(H,31,36)(H,43,44)/t8-,12-,13-,14-,15+,16-,17-,18-,19+,20+,21-,22+,23-,24-,26-,27+,28+/m1/s1
• InChIKey: VSAJJDYZAFJFLE-CCHZUGCESA-N
• XLogP: -7.28
• TPSA: 341.82 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	729.69
LogP ≤ 5	-7.28
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid?

The IUPAC name of (2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid (CID 102247391) is (2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid?

The canonical SMILES for (2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid is CC(=O)N[C@H]1[C@H](OC[C@H]2O[C@H](O[C@H](C)[C@H](NC(C)=O)C(=O)O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid?

The InChIKey is VSAJJDYZAFJFLE-CCHZUGCESA-N. The full InChI is InChI=1S/C28H47N3O19/c1-8(15(25(43)44)29-9(2)34)46-27-17(31-11(4)36)24(50-28-23(42)22(41)19(38)13(6-33)48-28)20(39)14(49-27)7-45-26-16(30-10(3)35)21(40)18(37)12(5-32)47-26/h8,12-24,26-28,32-33,37-42H,5-7H2,1-4H3,(H,29,34)(H,30,35)(H,31,36)(H,43,44)/t8-,12-,13-,14-,15+,16-,17-,18-,19+,20+,21-,22+,23-,24-,26-,27+,28+/m1/s1.

What are the key properties of (2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid?

(2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid has a molecular weight of 729.69 g/mol, XLogP of -7.28, 14 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-acetamido-3-[(2S,3R,4R,5R,6R)-3-acetamido-6-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutanoic acid is sourced from PubChem (CID 102247391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).