CAS 156413-61-5

Benzenepropanoic acid, β-(benzoylamino)-α-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4-[(triethylsilyl)oxy]-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-

Description:

Benzenepropanoic acid, β-(benzoylamino)-α-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, is a complex organic compound characterized by its intricate molecular structure, which includes multiple functional groups such as carboxylic acids, amines, and esters. This compound features a dodecahydro structure, indicating a saturated cyclic framework with multiple stereocenters, contributing to its potential stereoisomerism. The presence of silyl and acetyloxy groups suggests that it may exhibit unique reactivity and solubility properties, making it of interest in synthetic organic chemistry. Additionally, the benzoyloxy and triethylsilyl functionalities may enhance its stability and influence its interactions with other molecules. The compound's specific stereochemistry, denoted by its (αR,βS) configuration, is crucial for its biological activity and potential applications in pharmaceuticals or agrochemicals. Overall, this substance exemplifies the complexity often found in organic compounds, combining various chemical functionalities that can lead to diverse applications in research and industry.

Formula: C₅₉H₇₉NO₁₄Si₂

InChI: InChI=1S/C59H79NO14Si2/c1-15-76(16-2,17-3)73-43-33-44-58(35-68-44,72-38(6)62)49-51(71-53(65)41-31-25-20-26-32-41)59(67)34-42(36(4)45(56(59,10)11)47(69-37(5)61)50(63)57(43,49)12)70-54(66)48(74-75(13,14)55(7,8)9)46(39-27-21-18-22-28-39)60-52(64)40-29-23-19-24-30-40/h18-32,42-44,46-49,51,67H,15-17,33-35H2,1-14H3,(H,60,64)/t42-,43-,44+,46-,47+,48+,49-,51-,57+,58-,59+/m0/s1

InChI key: InChIKey=VEWXDDANFBFDEA-UNUZBYAMSA-N

SMILES: O(C(C)=O)[C@]12[C@@]3([C@@](C)([C@@H](O[Si](CC)(CC)CC)C[C@]1(OC2)[H])C(=O)[C@H](OC(C)=O)C=4C(C)(C)[C@](O)([C@H]3OC(=O)C5=CC=CC=C5)C[C@H](OC([C@@H]([C@@H](NC(=O)C6=CC=CC=C6)C7=CC=CC=C7)O[Si](C(C)(C)C)(C)C)=O)C4C)[H]

Synonyms:

• 7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete, benzenepropanoic acid deriv.
• 2′-(tert-Butyldimethylsilyl)-7-(triethylsilyl)taxol A
• Benzenepropanoic acid, β-(benzoylamino)-α-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4-[(triethylsilyl)oxy]-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-
• Benzenepropanoic acid, β-(benzoylamino)-α-[[(1,1-dimethylethyl)dimethylsilyl]oxy]-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4-[(triethylsilyl)oxy]-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, [2aR-[2aα,4β,4aβ,6β,9α(αR*,βS*),11α,12α,12aα,12bα]]-

7-O-(Triethylsilyl)-2’-O-tert-butyl(dimethyl)silyl Paclitaxel

Controlled Product

CAS: 156413-61-5

Impurity Paclitaxel - In House Impurity
Applications Protected Paclitaxel (P132500). An antineoplastic. Used in the study of structure and function of microtubles into tubulin. Paclitaxel is now used to treat patients with lung, ovarian, breast cancer, head and neck cancer, and advanced forms of Kaposi's sarcoma. Paclitaxel is a mitotic inhibitor used in cancer chemotherapy. Paclitaxel - In House Impurity.
References Letourneau, P.C., et al.: J. Cell Biol., 98, 1355 (1984), Manfredi, J.J., et al.: Pharmacol. Ther., 25, 83 (1984), Danesi, R., et al.: Mol. Pharmacol., 47, 1106 (1995), Markman, M., et al.: Expert. Opin. Pharmacother., 3, 755 (2002), Stone, G.W., et al.: N. Engl. J. Med., 350, 221 (2004),

Formula: C₃₈H₅₂O₂₅

Color and Shape: Neat

Molecular weight: 1082.43

Ref: TR-T777810

Paclitaxel Impurity 41

CAS: 156413-61-5

Formula: C₅₉H₇₉NO₁₄Si₂

Molecular weight: 1082.44

Ref: ST-EA-CP-P36022