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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
Names and Synonyms:
Sodium Fusidate
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)-
29-Nor-8α,9β,13α,14β-dammara-17(20),24-dien-21-oic acid, 3α,11α,16β-trihydroxy-, 16-acetate, monosodium salt, (Z)-
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)-
SQ 16360
Fucidine
Fusidate sodium
Fucidin
Fusidin
Sodium fusidate
Sodium fusidin
Fusidic acid sodium salt
Fucidina
ZN 6-Na
Sodium fucidate
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 539.71 g/mol | CAS Common Chemistry |
| 539.7090000000004 g/mol | RDKit | |
| 539.334858536 g/mol | RDKit | |
| 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 |
| Name | Sodium fusidate | 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 |
| LogP | 5.285300000000005 | RDKit |
| Molar Refractivity | 148.30539999999988 | RDKit |
