TAXOL NSC - 125973 SMILE String: C1([CH](C=2C([C]([CH]([CH]3[C]1([CH](C[CH]1[C]3(CO1)OC(=O)C)O)C)OC(=O)c1ccccc1)(C[CH](C2C)OC([CH]([CH](c1ccccc1)NC(=O)c1ccccc1)O)=O)O)(C)C)OC(=O)C)=O CAS Registry Number: 33069-62-4 Chemical Name: f - (Benzoylamino) -a- hydroxybenzenepropanoic acid, 6, 12b- bis( acetyloxy)- 12- (benzoyloxy)- 2a,3,4,4a,5,9,10,11,12,12a,12b- dodecahydro -4,11- dihydroxy 4a, tetramethyl-5-oxo- 7,11- methano -1H- cyclodeca [3,4]benz[1,2 b]oxet -9 - ylester, [ 2aR- [2aa,4[3,4a13, *,(3S *),11 a,12a,12aa,12ba]]- Molecular Formula: C47H51NO14 M.W.: 853.9 Qualitative Solubility: Highly insoluble in water and aqueous solvents. Compound dissolves in methanol, ethanol, benzene, chloroform, methylene chloride, and tetrahydrofuran. Stability: Bulk: Bulk samples stored at room temperature for 30 days showed no TLC or HPLC decomposition as indicated by UV absorption The bulk compound stored at 60 oC for three weeks also showed no decomposition After four weeks very minor decomposition was detected by TLC Ultraviolet Absorption : (MeOH) max = 227 2nm E = 28,500 - 30,900 High Performance Liquid Chromatography : Column: IBM ODS, 5um 46 x 250mm Mobile Phase: 63% MeOH/37% water Flow Rate: 1.0 mL/min Detection: UV at 230 nm Sample Preparation: Dissolve approximately 6 mg sample in 10 mL methanol Mix 1 mL of this solution with 1 mL of internal standard solution Internal Standard: 20 mg Paraben in 25 mL methanol Retention Volume: 19.3 mL (NSC 125973) 7.7 mL (I.S.) Optical Rotation: (c = 1, MeOH) [a]20D = -53 +- 20 degrees Toxicity Data: Ratip LD50: 32530 ug/kg National Technical Information Service PB83-170969 Mouse ip LD50 128 mg/kg National Technical Information Service PB83-170969 Dog iv LD50 15 mg/kg National Technical Information Service PB83-170969