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Molecule
Tylosin
CAS: 1401-69-0 · C46H77NO17
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1401-69-0
- Molecular Formula
- C46H77NO17
- Molecular Mass
- 916.11 g/mol
Identifiers
CAS Registry Number
1401-69-0
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]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)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
WBPYTXDJUQJLPQ-VMXQISHHSA-N
InChI
InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1
Names and Synonyms
- Tylosin Synonym
- Tylosin Synonym
- Oxacyclohexadecane, tylosin deriv. Synonym
- Tylosin A Synonym
- Tylosine Synonym
- Tylocine Synonym
- [4R-(4R*,5S*,6S*,7R*,9R*,11E,13E,15R*,16R*)]-15-[[(6-Deoxy-2,3-di-O-methyl-β-D-allopyranosyl)oxy]methyl]-6-[[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-α-L-ribo-hexopyranosyl)-3-(dimethylamino)-β-D-glucopyranosyl]oxy]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxooxacyclohexadeca-11,13-diene-7-acetaldehyde Synonym
- Oxacyclohexadeca-11,13-diene-7-acetaldehyde, 15-[[(6-deoxy-2,3-di-O-methyl-β-D-allopyranosyl)oxy]methyl]-6-[[3,6-dideoxy-4-O-(2,6-dideoxy-3-C-methyl-α-L-ribo-hexopyranosyl)-3-(dimethylamino)-β-D-glucopyranosyl]oxy]-16-ethyl-4-hydroxy-5,9,13-trimethyl-2,10-dioxo-, [4R-(4R*,5S*,6S*,7R*,9R*,11E,13E,15R*,16R*)]- Synonym
- Fradizine Synonym
- Vubityl 200 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 916.11 g/mol | CAS Common Chemistry |
| 916.1120000000001 g/mol | RDKit | |
| 916.112 g/mol | RDKit | |
| Canonical SMILES | O=CCC1CC(C(=O)C=CC(=CC(COC2OC(C)C(O)C(OC)C2OC)C(OC(=O)CC(O)C(C)C1OC3OC(C)C(OC4OC(C)C(O)C(O)(C)C4)C(N(C)C)C3O)CC)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=WBPYTXDJUQJLPQ-VMXQISHHSA-N | CAS Common Chemistry |
| Melting Point | 128-132 °C | CAS Common Chemistry |
| Name | Tylosin | CAS Common Chemistry |
| Heavy Atom Count | 64 | RDKit |
| Hydrogen Bond Acceptors | 18 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 238.66999999999996 Ų | RDKit |
| 238.67 Ų | RDKit | |
| 238.44 Ų | chempirical lib | |
| LogP | 1.8335000000000106 | RDKit |
| 1.8335 | RDKit | |
| Molar Refractivity | 230.33799999999925 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8478 | RDKit |
| 0.85 | chempirical lib | |
| Exact Mass | 915.5191500040002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 916.11 g/mol. Edit any field — others recompute live.
