CAS 156413-67-1

Benzenepropanoic acid, β-(benzoylamino)-α-methoxy-, (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-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-

Description:

Benzenepropanoic acid, β-(benzoylamino)-α-methoxy-, with the CAS number 156413-67-1, is a complex organic compound characterized by its intricate molecular structure, which includes multiple functional groups such as esters, amines, and hydroxyls. This compound features a bicyclic framework, indicative of its potential biological activity, and is likely to exhibit significant lipophilicity due to the presence of aromatic rings and long hydrocarbon chains. The stereochemistry of the molecule, denoted by its specific configuration at various chiral centers, suggests that it may have distinct pharmacological properties, potentially influencing its interaction with biological targets. Its solubility profile may vary depending on the pH and the presence of other solvents, which is crucial for its application in pharmaceutical formulations. Overall, the structural complexity and functional diversity of this compound make it a subject of interest in medicinal chemistry and drug development, particularly in the context of designing therapeutics with specific biological activities.

Formula: C₄₈H₅₃NO₁₄

InChI: InChI=1S/C48H53NO14/c1-26-32(61-44(56)38(58-7)36(29-17-11-8-12-18-29)49-42(54)30-19-13-9-14-20-30)24-48(57)41(62-43(55)31-21-15-10-16-22-31)39-46(6,33(52)23-34-47(39,25-59-34)63-28(3)51)40(53)37(60-27(2)50)35(26)45(48,4)5/h8-22,32-34,36-39,41,52,57H,23-25H2,1-7H3,(H,49,54)/t32-,33-,34+,36-,37+,38+,39-,41-,46+,47-,48+/m0/s1

InChI key: InChIKey=CXXNFHTXDMZRLB-JBTWBBNCSA-N

SMILES: O(C(C)=O)[C@]12[C@]3([C@H](OC(=O)C4=CC=CC=C4)[C@@]5(O)C(C)(C)C([C@@H](OC(C)=O)C(=O)[C@]3(C)[C@@H](O)C[C@]1(OC2)[H])=C(C)[C@@H](OC([C@@H]([C@@H](NC(=O)C6=CC=CC=C6)C7=CC=CC=C7)OC)=O)C5)[H]

Synonyms:

• Benzenepropanoic acid, β-(benzoylamino)-α-methoxy-, 6,12b-bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-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]]-
• Benzenepropanoic acid, β-(benzoylamino)-α-methoxy-, (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-4,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-
• 2′-O-Methylpaclitaxel
• 7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete, benzenepropanoic acid deriv.
• (αR,βS)-β-(BenzoylaMino)-α-Methoxy-benzenepropanoic Acid (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-4,11-dihydroxy-4a,8,13,13-tetraMethyl-5-oxo-7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl Ester
• 2'-O-Methyl Paclitaxel

2'-O-Methyl Paclitaxel

Controlled Product

CAS: 156413-67-1

Impurity Paclitaxel - In House Impurity
Applications Paclitaxel analog. Paclitaxel - In House Impurity.
References Kant, J., et al.: Bioorg. Med. Chem. Lett., 3, 2471 (1993), Long, B., et al.: Cancer Res., 54, 4355 (1994), Moyna, G., et al.: J. Med. Chem., 40, 3305 (1997),

Formula: C₄₈H₅₃NO₁₄

Color and Shape: Neat

Molecular weight: 867.93

Ref: TR-M326135

2'-O-Methyl-d3 Paclitaxel

Controlled Product

CAS: 156413-67-1

Applications 2'-O-Methyl-d3 Paclitaxel is a labeled analogue of 2'-O-Methyl Paclitaxel (M326135), a potential cytotoxic agent.
References Kant, J., et. al.: Bioorg. med. Chem. Lett., 3, 2471 (1993)

Formula: C₄₈D₃H₅₀NO₁₄

Color and Shape: Neat

Molecular weight: 870.95

Ref: TR-M326137