disodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-butan-2-yloxy-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate

C34H47NNa2O15SSi — CID 10605429

About disodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-butan-2-yloxy-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate

disodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-butan-2-yloxy-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate (PubChem CID 10605429) has the molecular formula C34H47NNa2O15SSi and a molecular weight of 815.87 g/mol. Its IUPAC name is disodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-butan-2-yloxy-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: disodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-butan-2-yloxy-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate
• PubChem CID: 10605429
• Molecular Formula: C34H47NNa2O15SSi
• Molecular Weight: 815.87 g/mol
• Exact Mass: 815.22
• IUPAC Name: disodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-butan-2-yloxy-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate
• 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](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1OS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C34H49NO15SSi.2Na/c1-7-19(2)46-33-29(50-51(42,43)44)27(39)28(30(49-33)31(40)41)48-32-24(35-20(3)36)26(38)25(37)23(47-32)18-45-52(34(4,5)6,21-14-10-8-11-15-21)22-16-12-9-13-17-22;;/h8-17,19,23-30,32-33,37-39H,7,18H2,1-6H3,(H,35,36)(H,40,41)(H,42,43,44);;/q;2*+1/p-2/t19?,23-,24-,25-,26-,27+,28+,29-,30+,32-,33-;;/m1../s1
• InChIKey: ZCTMBEJWACYRMF-KZRZJTEPSA-L
• XLogP: -7.60
• TPSA: 242.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.87
LogP ≤ 5	-7.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-butan-2-yloxy-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate?

The IUPAC name of disodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-butan-2-yloxy-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate (CID 10605429) is disodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-butan-2-yloxy-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate.

What is the SMILES notation for disodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-butan-2-yloxy-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate?

The canonical SMILES for disodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-butan-2-yloxy-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate 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](O)[C@H]2NC(C)=O)[C@H](O)[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].

What is the InChIKey of disodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-butan-2-yloxy-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate?

The InChIKey is ZCTMBEJWACYRMF-KZRZJTEPSA-L. The full InChI is InChI=1S/C34H49NO15SSi.2Na/c1-7-19(2)46-33-29(50-51(42,43)44)27(39)28(30(49-33)31(40)41)48-32-24(35-20(3)36)26(38)25(37)23(47-32)18-45-52(34(4,5)6,21-14-10-8-11-15-21)22-16-12-9-13-17-22;;/h8-17,19,23-30,32-33,37-39H,7,18H2,1-6H3,(H,35,36)(H,40,41)(H,42,43,44);;/q;2*+1/p-2/t19?,23-,24-,25-,26-,27+,28+,29-,30+,32-,33-;;/m1../s1.

What are the key properties of disodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-butan-2-yloxy-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate?

disodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-butan-2-yloxy-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate has a molecular weight of 815.87 g/mol, XLogP of -7.60, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;(2S,3S,4S,5R,6R)-3-[(2R,3R,4R,5S,6R)-3-acetamido-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-6-butan-2-yloxy-4-hydroxy-5-sulfonatooxyoxane-2-carboxylate is sourced from PubChem (CID 10605429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).