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Molecule
Sodium Stibogluconate
CAS: 16037-91-5 · C12H38Na3O26Sb2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16037-91-5
- Molecular Formula
- C12H38Na3O26Sb2
- Molecular Mass
- 910.90 g/mol
Identifiers
CAS Registry Number
16037-91-5
SMILES
O.O.O.O.O.O.O.O.O.O=C(O)[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO.O=C(O)[C@H]([O-])[C@@H](O)[C@H]([O-])[C@H](O)CO.[Na].[Na].[Na].[O].[O].[O].[Sb+2].[Sb+2]
InChI Key
JLLZQBOUMSOGQY-UZVLBLASSA-N
InChI
InChI=1S/2C6H10O7.3Na.9H2O.3O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;/h2*2-5,7-8,10H,1H2,(H,12,13);;;;9*1H2;;;;;/q2*-2;;;;;;;;;;;;;;;;2*+2/t2*2-,3-,4+,5-;;;;;;;;;;;;;;;;;/m11................./s1
Names and Synonyms
- Sodium Stibogluconate Synonym
- D-Gluconic acid, 2,4:2′,4′-O-(oxydistibylidyne)bis-, sodium salt, hydrate (1:3:9) Synonym
- Solustibosan Synonym
- D-Gluconic acid, 2,4:2′,4′-O-(oxydistibylidyne)bis-, Sb,Sb′-dioxide, trisodium salt, nonahydrate Synonym
- D-Gluconic acid, 2,4:2′,4′-O-[oxybis(oxidostibylidyne)]bis-, trisodium salt, nonahydrate Synonym
- 1,3,2-Dioxantimonane, D-gluconic acid deriv. Synonym
- 1,3,2-Dioxastibinane, D-gluconic acid deriv. Synonym
- D-Gluconic acid, cyclic ester with antimonic acid (H8Sb2O9) (2:1), trisodium salt, nonahydrate Synonym
- Sodium stibogluconate Synonym
- Antimony sodium gluconate Synonym
- Myostibin Synonym
- Pentostam Synonym
- Solustin Synonym
- Solusurmin Synonym
- Stibanate Synonym
- Stibatin Synonym
- Solyusurmin Synonym
- Stibinol Synonym
- Stibanose Synonym
- Stibogluconate sodium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 910.90 g/mol | CAS Common Chemistry |
| 910.9000000000003 g/mol | RDKit | |
| 910.9 g/mol | RDKit | |
| 930.052 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C1O[Sb](=O)(OC(C(O)CO)C1O)O[Sb]2(=O)OC(C(=O)O)C(O)C(O2)C(O)CO.O | CAS Common Chemistry |
| InChI | InChI=1S/2C6H10O7.3Na.9H2O.3O.2Sb/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;;;;;;;;;;;;;;;;;/h2*2-5,7-8,10H,1H2,(H,12,13);;;;9*1H2;;;;;/q2*-2;;;;;;;;;;;;;;;;2*+2/t2*2-,3-,4+,5-;;;;;;;;;;;;;;;;;/m11................./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JLLZQBOUMSOGQY-UZVLBLASSA-N | CAS Common Chemistry |
| Name | Sodium stibogluconate | CAS Common Chemistry |
| Heavy Atom Count | 43 | RDKit |
| Hydrogen Bond Acceptors | 12 | RDKit |
| Hydrogen Bond Donors | 8 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 657.2200000000001 Ų | RDKit |
| 657.22 Ų | RDKit | |
| LogP | -19.19690000000002 | RDKit |
| -19.1969 | RDKit | |
| Molar Refractivity | 131.97609999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 908.9420705759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 910.90 g/mol. Edit any field — others recompute live.
