(2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5S,6S)-2-[(2R,3R,4S,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C25H42N2O19 — CID 125037599

About (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5S,6S)-2-[(2R,3R,4S,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5S,6S)-2-[(2R,3R,4S,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 125037599) has the molecular formula C25H42N2O19 and a molecular weight of 674.61 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5S,6S)-2-[(2R,3R,4S,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5S,6S)-2-[(2R,3R,4S,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 125037599
• Molecular Formula: C25H42N2O19
• Molecular Weight: 674.61 g/mol
• Exact Mass: 674.24
• IUPAC Name: (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5S,6S)-2-[(2R,3R,4S,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H]([C@@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@H](O)[C@@H](O[C@H]([C@@H](O)[C@@H](C=O)NC(C)=O)[C@H](O)CO)O[C@@H](CO)[C@@H]2O)(C(=O)O)C[C@@H]1O
• InChI: InChI=1S/C25H42N2O19/c1-8(32)26-10(4-28)16(37)20(13(36)6-30)44-23-19(40)22(18(39)14(7-31)43-23)46-25(24(41)42)3-11(34)15(27-9(2)33)21(45-25)17(38)12(35)5-29/h4,10-23,29-31,34-40H,3,5-7H2,1-2H3,(H,26,32)(H,27,33)(H,41,42)/t10-,11+,12-,13-,14+,15-,16+,17+,18+,19+,20+,21-,22-,23-,25+/m1/s1
• InChIKey: RGZDLTASXRMKKF-XLJZSCTCSA-N
• XLogP: -8.24
• TPSA: 351.79 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.61
LogP ≤ 5	-8.24
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5S,6S)-2-[(2R,3R,4S,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The IUPAC name of (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5S,6S)-2-[(2R,3R,4S,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 125037599) is (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5S,6S)-2-[(2R,3R,4S,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

What is the SMILES notation for (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5S,6S)-2-[(2R,3R,4S,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

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

What is the InChIKey of (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5S,6S)-2-[(2R,3R,4S,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

The InChIKey is RGZDLTASXRMKKF-XLJZSCTCSA-N. The full InChI is InChI=1S/C25H42N2O19/c1-8(32)26-10(4-28)16(37)20(13(36)6-30)44-23-19(40)22(18(39)14(7-31)43-23)46-25(24(41)42)3-11(34)15(27-9(2)33)21(45-25)17(38)12(35)5-29/h4,10-23,29-31,34-40H,3,5-7H2,1-2H3,(H,26,32)(H,27,33)(H,41,42)/t10-,11+,12-,13-,14+,15-,16+,17+,18+,19+,20+,21-,22-,23-,25+/m1/s1.

What are the key properties of (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5S,6S)-2-[(2R,3R,4S,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?

(2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5S,6S)-2-[(2R,3R,4S,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 674.61 g/mol, XLogP of -8.24, 16 rotatable bonds, 13 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5R,6R)-5-acetamido-2-[(2R,3S,4R,5S,6S)-2-[(2R,3R,4S,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1S,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 125037599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).