(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-butan-2-yloxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C40H57NO18Si — CID 10795716

About (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-butan-2-yloxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-butan-2-yloxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 10795716) has the molecular formula C40H57NO18Si and a molecular weight of 867.97 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-butan-2-yloxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-butan-2-yloxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 10795716
• Molecular Formula: C40H57NO18Si
• Molecular Weight: 867.97 g/mol
• Exact Mass: 867.33
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-butan-2-yloxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: CCC(C)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C40H57NO18Si/c1-7-19(2)54-38-30(48)28(46)32(34(59-38)36(51)52)57-37-24(41-20(3)42)25(43)31(56-39-29(47)26(44)27(45)33(58-39)35(49)50)23(55-37)18-53-60(40(4,5)6,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,19,23-34,37-39,43-48H,7,18H2,1-6H3,(H,41,42)(H,49,50)(H,51,52)/t19?,23-,24-,25-,26+,27+,28-,29-,30-,31-,32+,33+,34+,37-,38-,39-/m1/s1
• InChIKey: WXSPIIHZCQZRKF-JHQDARKHSA-N
• XLogP: -1.84
• TPSA: 289.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.97
LogP ≤ 5	-1.84
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-butan-2-yloxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-butan-2-yloxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 10795716) is (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-butan-2-yloxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-butan-2-yloxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-butan-2-yloxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is CCC(C)O[C@@H]1O[C@H](C(=O)O)[C@@H](O[C@H]2O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-butan-2-yloxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is WXSPIIHZCQZRKF-JHQDARKHSA-N. The full InChI is InChI=1S/C40H57NO18Si/c1-7-19(2)54-38-30(48)28(46)32(34(59-38)36(51)52)57-37-24(41-20(3)42)25(43)31(56-39-29(47)26(44)27(45)33(58-39)35(49)50)23(55-37)18-53-60(40(4,5)6,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,19,23-34,37-39,43-48H,7,18H2,1-6H3,(H,41,42)(H,49,50)(H,51,52)/t19?,23-,24-,25-,26+,27+,28-,29-,30-,31-,32+,33+,34+,37-,38-,39-/m1/s1.

What are the key properties of (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-butan-2-yloxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-butan-2-yloxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 867.97 g/mol, XLogP of -1.84, 15 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3S,4R,5R,6R)-6-butan-2-yloxy-2-carboxy-4,5-dihydroxyoxan-3-yl]oxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 10795716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).