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CAS 135393-42-9

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(1S,3S,4S,4aR,5S,6S,8S,11R,12aS)-11-(Acetyloxy)-4-[(acetyloxy)methyl]-5-(benzoyloxy)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-1,3,4,6-tetrahydroxy-9,12a,13,13-tetramethyl-12-oxo-6,10-methanobenzocyclodecen-8-yl (αR,βS)-β-(benzoylamino)-α-hydroxybenzenepropanoate

Description:
The chemical substance with the name "(1S,3S,4S,4aR,5S,6S,8S,11R,12aS)-11-(Acetyloxy)-4-[(acetyloxy)methyl]-5-(benzoyloxy)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-1,3,4,6-tetrahydroxy-9,12a,13,13-tetramethyl-12-oxo-6,10-methanobenzocyclodecen-8-yl (αR,βS)-β-(benzoylamino)-α-hydroxybenzenepropanoate" and CAS number "135393-42-9" is a complex organic compound characterized by multiple functional groups, including acetoxy, benzoyloxy, and hydroxy groups. Its structure features a multi-ring system with a dodecahydro framework, indicating a high degree of saturation. The presence of stereocenters suggests chirality, which may influence its biological activity and interactions. This compound likely exhibits significant lipophilicity due to the aromatic and aliphatic components, which can affect its solubility and permeability in biological systems. The intricate arrangement of substituents may also confer specific pharmacological properties, making it of interest in medicinal chemistry. Overall, this substance represents a sophisticated molecular architecture with potential applications in pharmaceuticals or biochemistry.
Formula:C47H53NO15
InChI:InChI=1S/C47H53NO15/c1-25-31(62-43(57)36(53)35(28-16-10-7-11-17-28)48-41(55)29-18-12-8-13-19-29)23-47(59)40(63-42(56)30-20-14-9-15-21-30)38-45(6,32(51)22-33(52)46(38,58)24-60-26(2)49)39(54)37(61-27(3)50)34(25)44(47,4)5/h7-21,31-33,35-38,40,51-53,58-59H,22-24H2,1-6H3,(H,48,55)/t31-,32-,33-,35-,36+,37+,38-,40-,45+,46-,47+/m0/s1
InChI key:InChIKey=IQYMRGIQFZZVCP-SJBOGKINSA-N
SMILES:O(C(=O)C1=CC=CC=C1)[C@H]2[C@]3([C@](C)(C(=O)[C@H](OC(C)=O)C=4C(C)(C)[C@@]2(O)C[C@H](OC([C@@H]([C@@H](NC(=O)C5=CC=CC=C5)C6=CC=CC=C6)O)=O)C4C)[C@@H](O)C[C@H](O)[C@]3(COC(C)=O)O)[H]
Synonyms:
  • (1S,3S,4S,4aR,5S,6S,8S,11R,12aS)-11-(Acetyloxy)-4-[(acetyloxy)methyl]-5-(benzoyloxy)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-1,3,4,6-tetrahydroxy-9,12a,13,13-tetramethyl-12-oxo-6,10-methanobenzocyclodecen-8-yl (αR,βS)-β-(benzoylamino)-α-hydroxybenzenepropanoate
  • Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, 11-(acetyloxy)-4-[(acetyloxy)methyl]-5-(benzoyloxy)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-1,3,4,6-tetrahydroxy-9,12a,13,13-tetramethyl-12-oxo-6,10-methanobenzocyclodecen-8-yl ester, [1S-[1α,3β,4β,4aβ,5β,6β,8β(αS*,βR*),11α,12bα]]-
  • D-Secopaclitaxel
  • 6,10-Methanobenzocyclodecene, benzenepropanoic acid deriv.
  • Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (1S,3S,4S,4aR,5S,6S,8S,11R,12aS)-11-(acetyloxy)-4-[(acetyloxy)methyl]-5-(benzoyloxy)-1,2,3,4,4a,5,6,7,8,11,12,12a-dodecahydro-1,3,4,6-tetrahydroxy-9,12a,13,13-tetramethyl-12-oxo-6,10-methanobenzocyclodecen-8-yl ester, (αR,βS)-
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