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Molecule
Tilmicosin
CAS: 108050-54-0 · C46H80N2O13
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 108050-54-0
- Molecular Formula
- C46H80N2O13
- Molecular Mass
- 869.15 g/mol
Identifiers
CAS Registry Number
108050-54-0
SMILES
CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC
InChI Key
JTSDBFGMPLKDCD-XVFHVFLVSA-N
InChI
InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1
Names and Synonyms
- Tilmicosin Synonym
- Tylosin, 4A-O-de(2,6-dideoxy-3-C-methyl-α-L-ribo-hexopyranosyl)-20-deoxo-20-[(3R,5S)-3,5-dimethyl-1-piperidinyl]- Synonym
- Oxacyclohexadecane, tylosin deriv. Synonym
- 4A-O-De(2,6-dideoxy-3-C-methyl-α-L-ribo-hexopyranosyl)-20-deoxo-20-[(3R,5S)-3,5-dimethyl-1-piperidinyl]tylosin Synonym
- Antibiotic EL 870 Synonym
- LY 177370 Synonym
- EL 870 Synonym
- Tilmicosin Synonym
- Micotil Synonym
- Pulmotil Synonym
- Micotil 300 Synonym
- Tylmicosine Synonym
- Provitil Synonym
- cis-Tilmicosin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 869.15 g/mol | CAS Common Chemistry |
| 869.1470000000002 g/mol | RDKit | |
| 869.147 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(CC)C(C=C(C=CC(=O)C(C)CC(CCN2CC(C)CC(C)C2)C(OC3OC(C)C(O)C(N(C)C)C3O)C(C)C(O)C1)C)COC4OC(C)C(O)C(OC)C4OC | CAS Common Chemistry |
| InChI | InChI=1S/C46H80N2O13/c1-13-36-33(24-57-46-44(56-12)43(55-11)40(53)31(8)59-46)19-25(2)14-15-34(49)28(5)20-32(16-17-48-22-26(3)18-27(4)23-48)42(29(6)35(50)21-37(51)60-36)61-45-41(54)38(47(9)10)39(52)30(7)58-45/h14-15,19,26-33,35-36,38-46,50,52-54H,13,16-18,20-24H2,1-12H3/b15-14+,25-19+/t26-,27+,28-,29+,30-,31-,32+,33-,35-,36-,38+,39-,40-,41-,42-,43-,44-,45+,46-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JTSDBFGMPLKDCD-XVFHVFLVSA-N | CAS Common Chemistry |
| Name | Tilmicosin | CAS Common Chemistry |
| Heavy Atom Count | 61 | RDKit |
| Hydrogen Bond Acceptors | 15 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 186.14999999999995 Ų | RDKit |
| 186.15 Ų | RDKit | |
| 185.69 Ų | chempirical lib | |
| LogP | 3.341400000000009 | RDKit |
| 3.3414 | RDKit | |
| Molar Refractivity | 229.21019999999913 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8696 | RDKit |
| 0.87 | chempirical lib | |
| Exact Mass | 868.5660406200002 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
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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 = 869.15 g/mol. Edit any field — others recompute live.
