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CAS 92950-39-5

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(2alpha,5beta,7beta,10beta,13alpha)-4,7,10-tris(acetyloxy)-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate

Description:
The chemical substance with the name "(2alpha,5beta,7beta,10beta,13alpha)-4,7,10-tris(acetyloxy)-13-{[(2R,3S)-3-(benzoylamino)-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate" and CAS number "92950-39-5" is a complex organic compound that belongs to the class of taxanes, which are known for their significant biological activity, particularly in cancer treatment. This compound features multiple functional groups, including acetyloxy and benzoylamino moieties, which contribute to its pharmacological properties. The presence of a 9-oxo and epoxide functional group suggests potential reactivity and interaction with biological targets. Its structural complexity, characterized by multiple stereocenters, indicates that it may exhibit stereospecific activity. The compound's solubility, stability, and bioavailability are influenced by its functional groups and overall molecular structure, making it a subject of interest in medicinal chemistry and drug development. Further studies would be necessary to elucidate its specific mechanisms of action and therapeutic potential.
Formula:C49H53NO15
InChI:InChI=1/C49H53NO15/c1-26-33(63-45(58)38(54)37(30-17-11-8-12-18-30)50-43(56)31-19-13-9-14-20-31)24-49(59)42(64-44(57)32-21-15-10-16-22-32)40-47(7,41(55)39(62-28(3)52)36(26)46(49,5)6)34(61-27(2)51)23-35-48(40,25-60-35)65-29(4)53/h8-22,33-35,37-40,42,54,59H,23-25H2,1-7H3,(H,50,56)/t33-,34-,35+,37-,38+,39+,40-,42-,47+,48-,49+/m0/s1
InChI key:QHVFIEKTXYELRR-XOVTVWCYSA-N
SMILES:CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OC(=O)C)C)OC(=O)C
Synonyms:
  • benzenepropanoic acid, beta-(benzoylamino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-4,6,12b-tris(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-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (alphaR,betaS)-
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