(2R,4R,5R,6R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid

C28H49N3O18 — CID 90152434

About (2R,4R,5R,6R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid

(2R,4R,5R,6R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid (PubChem CID 90152434) has the molecular formula C28H49N3O18 and a molecular weight of 715.70 g/mol. Its IUPAC name is (2R,4R,5R,6R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5R,6R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid
• PubChem CID: 90152434
• Molecular Formula: C28H49N3O18
• Molecular Weight: 715.70 g/mol
• Exact Mass: 715.30
• IUPAC Name: (2R,4R,5R,6R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@@H]1[C@H](O)C[C@](OCC2O[C@@H](O[C@@H]3C(CO)O[C@@H](OCCCN)[C@@H](NC(C)=O)C3O)[C@@H](O)C(O)[C@H]2O)(C(=O)O)O[C@@H]1CC(O)CO
• InChI: InChI=1S/C28H49N3O18/c1-11(34)30-18-14(37)7-28(27(42)43,49-15(18)6-13(36)8-32)45-10-17-20(38)22(40)23(41)26(47-17)48-24-16(9-33)46-25(44-5-3-4-29)19(21(24)39)31-12(2)35/h13-26,32-33,36-41H,3-10,29H2,1-2H3,(H,30,34)(H,31,35)(H,42,43)/t13?,14-,15-,16?,17?,18-,19+,20+,21?,22?,23+,24-,25-,26+,28-/m1/s1
• InChIKey: DZCWXIKQUVEHQV-HOXQGKGRSA-N
• XLogP: -6.68
• TPSA: 338.74 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	715.70
LogP ≤ 5	-6.68
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5R,6R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid?

The IUPAC name of (2R,4R,5R,6R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid (CID 90152434) is (2R,4R,5R,6R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2R,4R,5R,6R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2R,4R,5R,6R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@H](O)C[C@](OCC2O[C@@H](O[C@@H]3C(CO)O[C@@H](OCCCN)[C@@H](NC(C)=O)C3O)[C@@H](O)C(O)[C@H]2O)(C(=O)O)O[C@@H]1CC(O)CO.

What is the InChIKey of (2R,4R,5R,6R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid?

The InChIKey is DZCWXIKQUVEHQV-HOXQGKGRSA-N. The full InChI is InChI=1S/C28H49N3O18/c1-11(34)30-18-14(37)7-28(27(42)43,49-15(18)6-13(36)8-32)45-10-17-20(38)22(40)23(41)26(47-17)48-24-16(9-33)46-25(44-5-3-4-29)19(21(24)39)31-12(2)35/h13-26,32-33,36-41H,3-10,29H2,1-2H3,(H,30,34)(H,31,35)(H,42,43)/t13?,14-,15-,16?,17?,18-,19+,20+,21?,22?,23+,24-,25-,26+,28-/m1/s1.

What are the key properties of (2R,4R,5R,6R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid?

(2R,4R,5R,6R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid has a molecular weight of 715.70 g/mol, XLogP of -6.68, 16 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R,6R)-5-acetamido-2-[[(3R,5S,6S)-6-[(3S,5S,6R)-5-acetamido-6-(3-aminopropoxy)-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(2,3-dihydroxypropyl)-4-hydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 90152434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).