Back to Search
Molecule
Pleuromutilin
CAS: 125-65-5 · C22H34O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 125-65-5
- Molecular Formula
- C22H34O5
- Molecular Mass
- 378.51 g/mol
Identifiers
CAS Registry Number
125-65-5
SMILES
C=C[C@]1(C)C[C@@H](OC(=O)CO)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChI Key
ZRZNJUXESFHSIO-BKUNHTPHSA-N
InChI
InChI=1S/C22H34O5/c1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22/h6,13-14,16,18-19,23,26H,1,7-12H2,2-5H3/t13-,14+,16-,18+,19+,20-,21+,22+/m1/s1
Names and Synonyms
- Pleuromutilin Common Name
- Acetic acid, 2-hydroxy-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester Synonym
- Glycolic acid, 8-ester with octahydro-5,8-dihydroxy-4,6,9,10-tetramethyl-6-vinyl-3a,9-propano-3aH-cyclopentacycloocten-1(4H)-one Synonym
- Acetic acid, hydroxy-, 6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester, [3aS-(3aα,4β,5α,6α,8β,9α,9aβ,10S*)]- Synonym
- Pleuromutilin Synonym
- Acetic acid, hydroxy-, (3aS,4R,5S,6S,8R,9R,9aR,10R)-6-ethenyldecahydro-5-hydroxy-4,6,9,10-tetramethyl-1-oxo-3a,9-propano-3aH-cyclopentacycloocten-8-yl ester Synonym
- 3a,9-Propano-3aH-cyclopentacyclooctene, acetic acid deriv. Synonym
- BC 757 Synonym
- Drosophilin B Synonym
- Antibiotic A 40104C Synonym
- 14-Deoxy-14-[(hydroxyacetyl)oxy]mutilin Synonym
- (+)-Pleuromutilin Synonym
- Pleuromulin Synonym
- NSC 121145 Synonym
- Mutilin 14-glycolate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 378.51 g/mol | CAS Common Chemistry |
| 378.5090000000001 g/mol | RDKit | |
| 378.509 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pleuromutilin | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1CC(C=C)(C)C(O)C(C)C23CCC(=O)C2C1(C)C(C)CC3)CO | CAS Common Chemistry |
| InChI | InChI=1S/C22H34O5/c1-6-20(4)11-16(27-17(25)12-23)21(5)13(2)7-9-22(14(3)19(20)26)10-8-15(24)18(21)22/h6,13-14,16,18-19,23,26H,1,7-12H2,2-5H3/t13-,14+,16-,18+,19+,20-,21+,22+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZRZNJUXESFHSIO-BKUNHTPHSA-N | CAS Common Chemistry |
| Melting Point | 170.5 °C | CAS Common Chemistry |
| Name | Pleuromutilin | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 83.83 Ų | RDKit |
| LogP | 2.8852000000000015 | RDKit |
| 2.8852 | RDKit | |
| Molar Refractivity | 101.72660000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 378.2406241879999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 378.51 g/mol. Edit any field — others recompute live.
