1. Primary Information
| English name: | N-Demethylroxithromycin |
| CAS No.: | 118267-18-8 |
| Molecular formula: | C40H74N2O15 |
| Molecular weight: | 823.0 g/mol |
| SMILES: | CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)NC)O)(C)O)C)C)O)(C)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 5mg | ≥90% | 1488 | -20°C | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(3R,4S,5S,6R,7R,9R,10E,11S,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-10-(2-methoxyethoxymethoxyimino)-3,5,7,9,11,13-hexamethyl-oxacyclotetradecan-2-one
4.2 InChI
InChI=1S/C40H74N2O15/c1-14-28-40(10,48)33(44)23(4)30(42-52-20-51-16-15-49-12)21(2)18-38(8,47)35(57-37-31(43)27(41-11)17-22(3)53-37)24(5)32(25(6)36(46)55-28)56-29-19-39(9,50-13)34(45)26(7)54-29/h21-29,31-35,37,41,43-45,47-48H,14-20H2,1-13H3/b42-30+/t21-,22-,23+,24+,25-,26+,27+,28-,29+,31-,32+,33-,34+,35-,37+,38-,39-,40-/m1/s1
4.3 InChIKey
HVLDACGFXJHOFG-ZRYUHPERSA-N
4.4 Canonical SMILES
CCC1C(C(C(C(=NOCOCCOC)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)NC)O)(C)O)C)C)O)(C)O
4.5 Isomeric SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](/C(=N/OCOCCOC)/[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)NC)O)(C)O)C)C)O)(C)O
