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Molecule
Tiamulin
CAS: 55297-95-5 · C28H47NO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55297-95-5
- Molecular Formula
- C28H47NO4S
- Molecular Mass
- 493.75 g/mol
Identifiers
CAS Registry Number
55297-95-5
SMILES
C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O
InChI Key
UURAUHCOJAIIRQ-QGLSALSOSA-N
InChI
InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1
Names and Synonyms
- Tiamulin Common Name
- Acetic acid, 2-[[2-(diethylamino)ethyl]thio]-, (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
- Acetic acid, [[2-(diethylamino)ethyl]thio]-, 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
- Acetic acid, [[2-(diethylamino)ethyl]thio]-, (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
- Tiamulin Synonym
- Thiamutilin Synonym
- Tiavet P Synonym
- Denagard Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 493.75 g/mol | CAS Common Chemistry |
| 493.75400000000036 g/mol | RDKit | |
| 493.754 g/mol | RDKit | |
| 493.747 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1CC(C=C)(C)C(O)C(C)C23CCC(=O)C2C1(C)C(C)CC3)CSCCN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C28H47NO4S/c1-8-26(6)17-22(33-23(31)18-34-16-15-29(9-2)10-3)27(7)19(4)11-13-28(20(5)25(26)32)14-12-21(30)24(27)28/h8,19-20,22,24-25,32H,1,9-18H2,2-7H3/t19-,20+,22-,24+,25+,26-,27+,28+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UURAUHCOJAIIRQ-QGLSALSOSA-N | CAS Common Chemistry |
| Name | Tiamulin | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.84 Ų | RDKit |
| LogP | 4.967900000000006 | RDKit |
| 4.9679 | RDKit | |
| Molar Refractivity | 139.75379999999996 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 493.32257998399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 493.75 g/mol. Edit any field — others recompute live.
