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Molecule
Telithromycin
CAS: 191114-48-4 · C43H65N5O10
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 191114-48-4
- Molecular Formula
- C43H65N5O10
- Molecular Mass
- 812.02 g/mol
Identifiers
CAS Registry Number
191114-48-4
SMILES
CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C
InChI Key
LJVAJPDWBABPEJ-PNUFFHFMSA-N
InChI
InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1
Names and Synonyms
- Telithromycin Common Name
- 2H-Oxacyclotetradecino[4,3-d]oxazole-2,6,8,14(1H,7H,9H)-tetrone, 4-ethyloctahydro-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-[4-[4-(3-pyridinyl)-1H-imidazol-1-yl]butyl]-10-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-, (3aS,4R,7R,9R,10R,11R,13R,15R,15aR)- Synonym
- (3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-4-Ethyloctahydro-11-methoxy-3a,7,9,11,13,15-hexamethyl-1-[4-[4-(3-pyridinyl)-1H-imidazol-1-yl]butyl]-10-[[3,4,6-trideoxy-3-(dimethylamino)-β-D-xylo-hexopyranosyl]oxy]-2H-oxacyclotetradecino[4,3-d]oxazole-2,6,8,14(1H,7H,9H)-tetrone Synonym
- RU 66647 Synonym
- HMR 3647 Synonym
- Erythromycin, 3-de[(2,6-dideoxy-3-C-methyl-3-O-methyl-α-L-ribo-hexopyranosyl)oxy]-11,12-dideoxy-6-O-methyl-3-oxo-12,11-[oxycarbonyl[[4-[4-(3-pyridinyl)-1H-imidazol-1-yl]butyl]imino]]- Synonym
- Telithromycin Synonym
- Ketek Synonym
- Levviax Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 812.02 g/mol | CAS Common Chemistry |
| 812.0179999999997 g/mol | RDKit | |
| 812.018 g/mol | RDKit | |
| 813.026 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC2(C)C(OC(=O)C(C(=O)C(C)C(OC3OC(C)CC(N(C)C)C3O)C(OC)(C)CC(C(=O)C(C)C2N1CCCCN4C=NC(=C4)C=5C=NC=CC5)C)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C43H65N5O10/c1-12-33-43(8)37(48(41(53)58-43)19-14-13-18-47-23-31(45-24-47)30-16-15-17-44-22-30)27(4)34(49)25(2)21-42(7,54-11)38(28(5)35(50)29(6)39(52)56-33)57-40-36(51)32(46(9)10)20-26(3)55-40/h15-17,22-29,32-33,36-38,40,51H,12-14,18-21H2,1-11H3/t25-,26-,27+,28+,29-,32+,33-,36-,37-,38-,40+,42-,43-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=LJVAJPDWBABPEJ-PNUFFHFMSA-N | CAS Common Chemistry |
| Name | Telithromycin | CAS Common Chemistry |
| Heavy Atom Count | 58 | RDKit |
| Hydrogen Bond Acceptors | 14 | RDKit |
| 13 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 171.85 Ų | RDKit |
| 177.4 Ų | chempirical lib | |
| LogP | 4.929200000000005 | RDKit |
| 4.9292 | RDKit | |
| Molar Refractivity | 214.2507999999992 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7209 | RDKit |
| 0.74 | chempirical lib | |
| Exact Mass | 811.4731432799999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 812.02 g/mol. Edit any field — others recompute live.
