1. Primary Information
| English name: | Acetylisovaleryltylosin tartrate |
| CAS No.: | 63428-13-7 |
| Molecular formula: | C57H93NO25 |
| Molecular weight: | 1192.3 g/mol |
| SMILES: | CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)C)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)OC(=O)CC(C)C)OC)OC.C(C(C(=O)O)O)(C(=O)O)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 1g | 800u/mg | 176 | -20℃ | in stock | - |
| Kehua Intelligence | 5g | 800u/mg | 376 | -20℃ | in stock | - |
| Kehua Intelligence | 25g | 800u/mg | 800 | -20℃ | in stock | - |
| Kehua Intelligence | 100g | 800u/mg | 1920 | -20℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4E,6E,9R,11R,12S,13S,14R)-12-[(2S,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-5-acetyloxy-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-14-hydroxy-5,9,13-trimethyl-8,16-dioxo-11-(2-oxoethyl)-1-oxacyclohexadeca-4,6-dien-3-yl]methoxy]-4,5-dimethoxy-2-methyloxan-3-yl] 3-methylbutanoate;(2R,3R)-2,3-dihydroxybutanedioic acid
4.2 InChI
InChI=1S/C53H87NO19.C4H6O6/c1-16-39-36(26-65-52-49(64-15)48(63-14)47(32(8)68-52)71-40(59)21-27(2)3)22-28(4)17-18-37(57)29(5)23-35(19-20-55)45(30(6)38(58)24-41(60)70-39)73-51-44(61)43(54(12)13)46(31(7)67-51)72-42-25-53(11,62)50(33(9)66-42)69-34(10)56;5-1(3(7)8)2(6)4(9)10/h17-18,20,22,27,29-33,35-36,38-39,42-52,58,61-62H,16,19,21,23-26H2,1-15H3;1-2,5-6H,(H,7,8)(H,9,10)/b18-17+,28-22+;/t29-,30+,31-,32-,33+,35+,36-,38-,39-,42+,43-,44-,45-,46-,47-,48-,49-,50+,51-,52-,53-;1-,2-/m11/s1
4.3 InChIKey
KWXNNLFPPKMIJU-WRVYPGGXSA-N
4.4 Canonical SMILES
CCC1C(C=C(C=CC(=O)C(CC(C(C(C(CC(=O)O1)O)C)OC2C(C(C(C(O2)C)OC3CC(C(C(O3)C)OC(=O)C)(C)O)N(C)C)O)CC=O)C)C)COC4C(C(C(C(O4)C)OC(=O)CC(C)C)OC)OC.C(C(C(=O)O)O)(C(=O)O)O
4.5 Isomeric SMILES
CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)OC(=O)C)(C)O)N(C)C)O)CC=O)C)\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)OC(=O)CC(C)C)OC)OC.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
