(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

C32H47N3O22S — CID 54762741

About (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (PubChem CID 54762741) has the molecular formula C32H47N3O22S and a molecular weight of 857.79 g/mol. Its IUPAC name is (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• PubChem CID: 54762741
• Molecular Formula: C32H47N3O22S
• Molecular Weight: 857.79 g/mol
• Exact Mass: 857.24
• IUPAC Name: (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid
• SMILES: CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](OCCNC(=O)OCc4ccccc4)O[C@H](CO)[C@@H]3OS(=O)(=O)O)O[C@@H]2C(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C32H47N3O22S/c1-13(38)34-18-21(41)20(40)16(10-36)52-30(18)55-26-22(42)23(43)31(56-27(26)28(44)45)54-25-19(35-14(2)39)29(53-17(11-37)24(25)57-58(47,48)49)50-9-8-33-32(46)51-12-15-6-4-3-5-7-15/h3-7,16-27,29-31,36-37,40-43H,8-12H2,1-2H3,(H,33,46)(H,34,38)(H,35,39)(H,44,45)(H,47,48,49)/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25-,26+,27+,29-,30+,31-/m1/s1
• InChIKey: DULBMWSVTVNELP-MZGILBAQSA-N
• XLogP: -5.42
• TPSA: 374.19 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.79
LogP ≤ 5	-5.42
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	20

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 (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid (CID 54762741) is (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is CC(=O)N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(C)=O)[C@H](OCCNC(=O)OCc4ccccc4)O[C@H](CO)[C@@H]3OS(=O)(=O)O)O[C@@H]2C(=O)O)O[C@H](CO)[C@H](O)[C@@H]1O.

What is the InChIKey of (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

The InChIKey is DULBMWSVTVNELP-MZGILBAQSA-N. The full InChI is InChI=1S/C32H47N3O22S/c1-13(38)34-18-21(41)20(40)16(10-36)52-30(18)55-26-22(42)23(43)31(56-27(26)28(44)45)54-25-19(35-14(2)39)29(53-17(11-37)24(25)57-58(47,48)49)50-9-8-33-32(46)51-12-15-6-4-3-5-7-15/h3-7,16-27,29-31,36-37,40-43H,8-12H2,1-2H3,(H,33,46)(H,34,38)(H,35,39)(H,44,45)(H,47,48,49)/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25-,26+,27+,29-,30+,31-/m1/s1.

What are the key properties of (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid?

(2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid has a molecular weight of 857.79 g/mol, XLogP of -5.42, 17 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,5R,6R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4R,5R,6R)-5-acetamido-2-(hydroxymethyl)-6-[2-(phenylmethoxycarbonylamino)ethoxy]-3-sulfooxyoxan-4-yl]oxy-4,5-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 54762741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).