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Molecule
Fusidic Acid
CAS: 6990-06-3 · C31H48O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6990-06-3
- Molecular Formula
- C31H48O6
- Molecular Mass
- 516.72 g/mol
Identifiers
CAS Registry Number
6990-06-3
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
InChI Key
IECPWNUMDGFDKC-MZJAQBGESA-N
InChI
InChI=1S/C31H48O6/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
- Fusidic Acid Common Name
- 29-Nordammara-17(20),24-dien-21-oic acid, 16-(acetyloxy)-3,11-dihydroxy-, (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, (Z)- Synonym
- Fusidic acid Synonym
- (3α,4α,8α,9β,11α,13α,14β,16β,17Z)-16-(Acetyloxy)-3,11-dihydroxy-29-nordammara-17(20),24-dien-21-oic acid Synonym
- Ramycin Synonym
- SQ 16603 Synonym
- Fucithalmic Synonym
- Fusidinic acid Synonym
- NSC 56192 Synonym
- Flucidin Synonym
- Foban Synonym
- Fugen Synonym
- Optifucin Synonym
- Phudicin Synonym
- Usidin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 516.72 g/mol | CAS Common Chemistry |
| 516.7190000000004 g/mol | RDKit | |
| 516.719 g/mol | RDKit | |
| Canonical SMILES | 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/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=IECPWNUMDGFDKC-MZJAQBGESA-N | CAS Common Chemistry |
| Melting Point | 192.5 °C | CAS Common Chemistry |
| Name | Fusidic acid | CAS Common Chemistry |
| Heavy Atom Count | 37 | 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 | 5.6661000000000055 | RDKit |
| 5.6661 | RDKit | |
| Molar Refractivity | 142.55139999999994 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8065 | RDKit |
| 0.81 | chempirical lib | |
| Exact Mass | 516.3450892559999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 516.72 g/mol. Edit any field — others recompute live.
