CAS 133524-69-3

Benzenepropanoic acid, β-amino-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-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-amino-α-hydroxy-, with the CAS number 133524-69-3, is a complex organic compound characterized by its intricate molecular structure, which includes multiple functional groups such as hydroxyl, amino, and ester functionalities. This compound features a bicyclic framework, indicative of its potential biological activity, and is likely to exhibit both hydrophilic and hydrophobic properties due to the presence of polar and non-polar groups. The stereochemistry of the molecule is significant, as it contains several chiral centers, which can influence its reactivity and interaction with biological systems. The presence of acetoxy and benzoyloxy groups suggests that it may have applications in medicinal chemistry or as a synthetic intermediate. Additionally, the compound's structural complexity may contribute to unique pharmacological properties, making it a subject of interest in research related to drug development and biochemical applications. Overall, its diverse functional groups and stereochemistry highlight its potential utility in various chemical and biological contexts.

Formula: C₃₈H₄₅NO₁₂

InChI: InChI=1S/C38H45NO12/c1-19-23(49-34(46)29(43)27(39)21-12-8-6-9-13-21)17-38(47)32(50-33(45)22-14-10-7-11-15-22)30-36(5,31(44)28(42)26(19)35(38,3)4)24(41)16-25-37(30,18-48-25)51-20(2)40/h6-15,23-25,27-30,32,41-43,47H,16-18,39H2,1-5H3/t23-,24-,25+,27-,28+,29+,30-,32-,36+,37-,38+/m0/s1

InChI key: InChIKey=QCOGLDHTESFSPY-BFLUDPMCSA-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](O)C(=O)[C@]3(C)[C@@H](O)C[C@]1(OC2)[H])=C(C)[C@@H](OC([C@@H]([C@@H](N)C6=CC=CC=C6)O)=O)C5)[H]

Synonyms:

• Benzenepropanoic acid, β-amino-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-
• Benzenepropanoic acid, β-amino-α-hydroxy-, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,6,11-trihydroxy-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]]-
• 7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxete, benzenepropanoic acid deriv.
• 10-Desacetyl-N-debenzoylpaclitaxel
• 10-Deacetylbaccatin III 13-[β(S)-amino-α(R)-hydroxyphenylpropionate]

Docetaxel Impurity 11

CAS: 133524-69-3

Formula: C₃₈H₄₅NO₁₂

Color and Shape: White To Off-White Solid

Molecular weight: 707.77

Ref: 4Z-D-1933

N-DesBoc Docetaxel

Controlled Product

CAS: 133524-69-3

Applications N-DesBoc Docetaxel is an impurity in the synthesis of Docetaxel (D494420), a semisynthetic derivative of Paclitaxel. An antimitotic agent that promotes the assembly of micro-tubules and inhibits their de-polymerization to free tubulin. An antine oplastic.
References Ringel, I., et al.: J. Natl. Cancer Inst., 83, 288 (1991), Extra, J.-M., et al.: Cancer Res., 53, 1037 (1993)

Formula: C₃₈H₄₅NO₁₂

Color and Shape: Neat

Molecular weight: 707.77

Ref: TR-D289235

N-DesBoc Docetaxel-d5

Controlled Product

CAS: 133524-69-3

Formula: C₃₈D₅H₄₀NO₁₂

Color and Shape: Neat

Molecular weight: 712.794

Ref: TR-D289237

N-Desboc docetaxel-d5

CAS: 133524-69-3

N-Desboc docetaxel-d5 is a deuterated analog of the chemotherapy drug docetaxel, which is derived from the diterpenoid taxane with a substitution at isotopic positions. This compound is synthesized to enhance the stability and traceability of docetaxel in biological systems during pharmacokinetic and metabolic studies. Its mode of action involves the inhibition of microtubule depolymerization, thus disrupting cell division and leading to apoptosis in rapidly dividing cancer cells.

Formula: C₃₈H₄₅NO₁₂

Purity: Min. 95%

Molecular weight: 707.8 g/mol

Ref: 3D-IFA52469

N-DesBoc Docetaxel

CAS: 133524-69-3

Formula: C₃₈H₄₅NO₁₂

Molecular weight: 707.76

Ref: ST-EA-CP-D32082