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Molecule
Calcium Mupirocin Dihydrate
CAS: 115074-43-6 · C26H46CaO10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 115074-43-6
- Molecular Formula
- C26H46CaO10
- Molecular Mass
- 558.72 g/mol
Identifiers
CAS Registry Number
115074-43-6
SMILES
C/C(=CC(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O.O.[Ca]
InChI Key
BLZJSZDYKXDOEQ-MJJSANMQSA-N
InChI
InChI=1S/C26H44O9.Ca.H2O/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27;;/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29);;1H2/b16-13+;;/t17-,18-,19-,20-,21-,24+,25-,26-;;/m0../s1
Names and Synonyms
- Calcium Mupirocin Dihydrate Common Name
- L-talo-Non-2-enonic acid, 5,9-anhydro-2,3,4,8-tetradeoxy-8-[[3-(2-hydroxy-1-methylpropyl)oxiranyl]methyl]-3-methyl-, 8-carboxyoctyl ester, calcium salt (2:1), dihydrate, [2E,8[2S,3S(1S,2S)]]- Synonym
- L-talo-Non-2-enonic acid, 5,9-anhydro-2,3,4,8-tetradeoxy-8-[(2S,3S)-[3-[(1S,2S)-2-hydroxy-1-methylpropyl]-2-oxiranyl]methyl]-3-methyl-, 8-carboxyoctyl ester, calcium salt, hydrate (2:1:2) Synonym
- Calcium mupirocin dihydrate Synonym
- Mupirocin calcium hydrate Synonym
- Mupirocin calcium dihydrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 558.72 g/mol | CAS Common Chemistry |
| 558.7220000000001 g/mol | RDKit | |
| 558.722 g/mol | RDKit | |
| 560.738 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)CCCCCCCCOC(=O)C=C(C)CC1OCC(CC2OC2C(C)C(O)C)C(O)C1O.O | CAS Common Chemistry |
| InChI | InChI=1S/C26H44O9.Ca.H2O/c1-16(13-23(30)33-11-9-7-5-4-6-8-10-22(28)29)12-20-25(32)24(31)19(15-34-20)14-21-26(35-21)17(2)18(3)27;;/h13,17-21,24-27,31-32H,4-12,14-15H2,1-3H3,(H,28,29);;1H2/b16-13+;;/t17-,18-,19-,20-,21-,24+,25-,26-;;/m0../s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BLZJSZDYKXDOEQ-MJJSANMQSA-N | CAS Common Chemistry |
| Melting Point | 132-139 °C | CAS Common Chemistry |
| Name | Calcium mupirocin dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 177.55 Ų | RDKit |
| LogP | 1.387000000000001 | RDKit |
| 1.387 | RDKit | |
| Molar Refractivity | 138.0220000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8462 | RDKit |
| 0.85 | chempirical lib | |
| Exact Mass | 558.2716886519999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 558.72 g/mol. Edit any field — others recompute live.
