Tylvalosin tartrateProduct ingredient for Tylvalosin
- Name
- Tylvalosin tartrate
- Drug Entry
- Tylvalosin
- Accession Number
- DBSALT001708
- Structure
- Synonyms
- Tylvalosin tartrate
- UNII
- AL5667FY0W
- CAS Number
- 63428-13-7
- Weight
- Average: 1192.353
Monoisotopic: 1191.603667499 - Chemical Formula
- C57H93NO25
- InChI Key
- OLLSDNUHBJHKJS-XKORHJEPSA-N
- InChI
- InChI=1S/C53H87NO19.C4H6O6/c1-16-38-36(26-65-52-49(64-15)48(63-14)44(60)31(7)67-52)22-28(4)17-18-37(57)29(5)23-35(19-20-55)46(30(6)39(69-34(10)56)24-41(59)70-38)73-51-45(61)43(54(12)13)47(32(8)68-51)72-42-25-53(11,62)50(33(9)66-42)71-40(58)21-27(2)3;5-1(3(7)8)2(6)4(9)10/h17-18,20,22,27,29-33,35-36,38-39,42-52,60-62H,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
- IUPAC Name
- (2R,3R)-2,3-dihydroxybutanedioic acid; (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6R)-6-{[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-4-(acetyloxy)-16-ethyl-15-({[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxy}methyl)-5,9,13-trimethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl 3-methylbutanoate
- SMILES
- O[C@H]([C@@H](O)C(O)=O)C(O)=O.CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[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
- External Links
- ChemSpider
- 30790860
- Predicted Properties
Property Value Source Water Solubility 0.0361 mg/mL ALOGPS logP 3.8 ALOGPS logP 4.63 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 12.57 Chemaxon pKa (Strongest Basic) 8.43 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 17 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 250.81 Å2 Chemaxon Rotatable Bond Count 22 Chemaxon Refractivity 264.29 m3·mol-1 Chemaxon Polarizability 111.37 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon