Back to Search
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
Names and Synonyms:
Tilmicosin
Tylosin, 4A-O-de(2,6-dideoxy-3-C-methyl-α-L-ribo-hexopyranosyl)-20-deoxo-20-[(3R,5S)-3,5-dimethyl-1-piperidinyl]-
Oxacyclohexadecane, tylosin deriv.
4A-O-De(2,6-dideoxy-3-C-methyl-α-L-ribo-hexopyranosyl)-20-deoxo-20-[(3R,5S)-3,5-dimethyl-1-piperidinyl]tylosin
Antibiotic EL 870
LY 177370
EL 870
Tilmicosin
Micotil
Pulmotil
Micotil 300
Tylmicosine
Provitil
cis-Tilmicosin
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 869.15 g/mol | CAS Common Chemistry |
| 869.1470000000002 g/mol | RDKit | |
| 868.5660406200002 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 |
| LogP | 3.341400000000009 | RDKit |
| Molar Refractivity | 229.21019999999913 | RDKit |
