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

C31H45N3O21 — CID 53384358

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

(2R,4R,5R,6R)-5-acetamido-2-[[(2S,3S,4R,5S,6S)-5-acetamido-4-hydroxy-6-(4-nitrophenoxy)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 53384358) has the molecular formula C31H45N3O21 and a molecular weight of 795.70 g/mol. Its IUPAC name is (2R,4R,5R,6R)-5-acetamido-2-[[(2S,3S,4R,5S,6S)-5-acetamido-4-hydroxy-6-(4-nitrophenoxy)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R,4R,5R,6R)-5-acetamido-2-[[(2S,3S,4R,5S,6S)-5-acetamido-4-hydroxy-6-(4-nitrophenoxy)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• PubChem CID: 53384358
• Molecular Formula: C31H45N3O21
• Molecular Weight: 795.70 g/mol
• Exact Mass: 795.25
• IUPAC Name: (2R,4R,5R,6R)-5-acetamido-2-[[(2S,3S,4R,5S,6S)-5-acetamido-4-hydroxy-6-(4-nitrophenoxy)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
• SMILES: CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H](CO[C@]2(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
• InChI: InChI=1S/C31H45N3O21/c1-11(37)32-19-15(39)7-31(30(46)47,55-27(19)21(41)16(40)8-35)50-10-18-26(54-29-25(45)24(44)22(42)17(9-36)52-29)23(43)20(33-12(2)38)28(53-18)51-14-5-3-13(4-6-14)34(48)49/h3-6,15-29,35-36,39-45H,7-10H2,1-2H3,(H,32,37)(H,33,38)(H,46,47)/t15-,16-,17+,18+,19-,20+,21-,22+,23-,24+,25+,26-,27-,28-,29+,31-/m1/s1
• InChIKey: ZBPNBFSLTUWTLH-VBVYDDFXSA-N
• XLogP: -6.08
• TPSA: 376.09 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.70
LogP ≤ 5	-6.08
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,4R,5R,6R)-5-acetamido-2-[[(2S,3S,4R,5S,6S)-5-acetamido-4-hydroxy-6-(4-nitrophenoxy)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 53384358) is (2R,4R,5R,6R)-5-acetamido-2-[[(2S,3S,4R,5S,6S)-5-acetamido-4-hydroxy-6-(4-nitrophenoxy)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

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

The canonical SMILES for (2R,4R,5R,6R)-5-acetamido-2-[[(2S,3S,4R,5S,6S)-5-acetamido-4-hydroxy-6-(4-nitrophenoxy)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N[C@@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@@H](CO[C@]2(C(=O)O)C[C@@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1O.

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

The InChIKey is ZBPNBFSLTUWTLH-VBVYDDFXSA-N. The full InChI is InChI=1S/C31H45N3O21/c1-11(37)32-19-15(39)7-31(30(46)47,55-27(19)21(41)16(40)8-35)50-10-18-26(54-29-25(45)24(44)22(42)17(9-36)52-29)23(43)20(33-12(2)38)28(53-18)51-14-5-3-13(4-6-14)34(48)49/h3-6,15-29,35-36,39-45H,7-10H2,1-2H3,(H,32,37)(H,33,38)(H,46,47)/t15-,16-,17+,18+,19-,20+,21-,22+,23-,24+,25+,26-,27-,28-,29+,31-/m1/s1.

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

(2R,4R,5R,6R)-5-acetamido-2-[[(2S,3S,4R,5S,6S)-5-acetamido-4-hydroxy-6-(4-nitrophenoxy)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 795.70 g/mol, XLogP of -6.08, 15 rotatable bonds, 12 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5R,6R)-5-acetamido-2-[[(2S,3S,4R,5S,6S)-5-acetamido-4-hydroxy-6-(4-nitrophenoxy)-3-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 53384358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).