sodium (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate

C35H55N2NaO19Si — CID 25223374

IUPACsodium (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](OCC[Si](C)(C)C)[C@@H]3O)[C@@H]2O)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIInChI=1S/C35H56N2O19Si.Na/c1-16(40)37-22-18(41)12-35(34(49)50,55-28(22)23(43)19(42)13-36-31(48)17-8-6-5-7-9-17)56-30-25(45)21(15-39)53-33(27(30)47)54-29-24(44)20(14-38)52-32(26(29)46)51-10-11-57(2,3)4;/h5-9,18-30,32-33,38-39,41-47H,10-15H2,1-4H3,(H,36,48)(H,37,40)(H,49,50);/q;+1/p-1/t18-,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29-,30-,32+,33-,35-;/m0./s1
InChIKeyWCVHWKOYNJCIIK-WJIZBFBYSA-M
MW858.90 g/mol
LogP-8.75
Rot. Bonds17

About sodium (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate

sodium (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate (PubChem CID 25223374) has the molecular formula C35H55N2NaO19Si and a molecular weight of 858.90 g/mol. Its IUPAC name is sodium (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namesodium (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate
PubChem CID25223374
Molecular FormulaC35H55N2NaO19Si
Molecular Weight858.90 g/mol
Exact Mass858.31
IUPAC Namesodium (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](OCC[Si](C)(C)C)[C@@H]3O)[C@@H]2O)(C(=O)[O-])C[C@@H]1O.[Na+]
InChIInChI=1S/C35H56N2O19Si.Na/c1-16(40)37-22-18(41)12-35(34(49)50,55-28(22)23(43)19(42)13-36-31(48)17-8-6-5-7-9-17)56-30-25(45)21(15-39)53-33(27(30)47)54-29-24(44)20(14-38)52-32(26(29)46)51-10-11-57(2,3)4;/h5-9,18-30,32-33,38-39,41-47H,10-15H2,1-4H3,(H,36,48)(H,37,40)(H,49,50);/q;+1/p-1/t18-,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29-,30-,32+,33-,35-;/m0./s1
InChIKeyWCVHWKOYNJCIIK-WJIZBFBYSA-M
XLogP-8.75
TPSA335.78 Ų
H-Bond Donors11
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500858.90
LogP ≤ 5-8.75
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze sodium (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate?
The IUPAC name of sodium (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate (CID 25223374) is sodium (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate.
What is the SMILES notation for sodium (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate?
The canonical SMILES for sodium (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate is CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccccc2)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](OCC[Si](C)(C)C)[C@@H]3O)[C@@H]2O)(C(=O)[O-])C[C@@H]1O.[Na+].
What is the InChIKey of sodium (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate?
The InChIKey is WCVHWKOYNJCIIK-WJIZBFBYSA-M. The full InChI is InChI=1S/C35H56N2O19Si.Na/c1-16(40)37-22-18(41)12-35(34(49)50,55-28(22)23(43)19(42)13-36-31(48)17-8-6-5-7-9-17)56-30-25(45)21(15-39)53-33(27(30)47)54-29-24(44)20(14-38)52-32(26(29)46)51-10-11-57(2,3)4;/h5-9,18-30,32-33,38-39,41-47H,10-15H2,1-4H3,(H,36,48)(H,37,40)(H,49,50);/q;+1/p-1/t18-,19+,20+,21+,22+,23+,24-,25-,26+,27+,28+,29-,30-,32+,33-,35-;/m0./s1.
What are the key properties of sodium (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate?
sodium (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate has a molecular weight of 858.90 g/mol, XLogP of -8.75, 17 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-3-benzamido-1,2-dihydroxypropyl]-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6R)-3,5-dihydroxy-2-(hydroxymethyl)-6-(2-trimethylsilylethoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 25223374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).