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Molecule
Sodium Fusidate
CAS: 751-94-0 · C31H48NaO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 751-94-0
- Molecular Formula
- C31H48NaO6
- Molecular Mass
- 539.71 g/mol
Identifiers
CAS Registry Number
751-94-0
SMILES
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(CCC=C(C)C)C(=O)O.[Na]
InChI Key
ZUMDNSFJFSGPGY-JCJNLNMISA-N
InChI
InChI=1S/C31H48O6.Na/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32;/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36);/b26-20-;/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-;/m0./s1
Names and Synonyms
- Sodium Fusidate Common Name
- 29-Nordammara-17(20),24-dien-21-oic acid, 16-(acetyloxy)-3,11-dihydroxy-, sodium salt (1:1), (3α,4α,8α,9β,11α,13α,14β,16β,17Z)- Synonym
- 29-Nor-8α,9β,13α,14β-dammara-17(20),24-dien-21-oic acid, 3α,11α,16β-trihydroxy-, 16-acetate, monosodium salt, (Z)- Synonym
- 29-Nordammara-17(20),24-dien-21-oic acid, 16-(acetyloxy)-3,11-dihydroxy-, monosodium salt, (3α,4α,8α,9β,11α,13α,14β,16β,17Z)- Synonym
- SQ 16360 Synonym
- Fucidine Synonym
- Fusidate sodium Synonym
- Fucidin Synonym
- Fusidin Synonym
- Sodium fusidate Synonym
- Sodium fusidin Synonym
- Fusidic acid sodium salt Synonym
- Fucidina Synonym
- ZN 6-Na Synonym
- Sodium fucidate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Sodium fusidate | CAS Common Chemistry |
| Molecular Mass | 539.71 g/mol | CAS Common Chemistry |
| 539.7090000000004 g/mol | RDKit | |
| 539.709 g/mol | RDKit | |
| 540.717 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)C(=C1C(OC(=O)C)CC2(C)C1CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C31H48O6.Na/c1-17(2)9-8-10-20(28(35)36)26-22-15-24(34)27-29(5)13-12-23(33)18(3)21(29)11-14-30(27,6)31(22,7)16-25(26)37-19(4)32;/h9,18,21-25,27,33-34H,8,10-16H2,1-7H3,(H,35,36);/b26-20-;/t18-,21-,22-,23+,24+,25-,27-,29-,30-,31-;/m0./s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZUMDNSFJFSGPGY-JCJNLNMISA-N | CAS Common Chemistry |
| Heavy Atom Count | 38 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 104.06000000000002 Ų | RDKit |
| 104.06 Ų | RDKit | |
| LogP | 5.285300000000005 | RDKit |
| 5.2853 | RDKit | |
| Molar Refractivity | 148.30539999999988 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8065 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 539.334858536 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 539.71 g/mol. Edit any field — others recompute live.
