CAS 173101-54-7

(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetiloxi)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahidro-4,11-diidroxi-4a,8,13,13-tetrametil-12-[[(2E)-2-metil-1-oxo-2-buten-1-il]oxi]-5-oxo-7,11-metano-1H-ciclodeca[3,4]benz[1,2-b]oxet-9-il (αR,βS)-β-(benzoylamino)-α-hidroxibenzenopropanoato

Descrição:

A substância química com o nome "(2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetiloxi)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahidro-4,11-diidroxi-4a,8,13,13-tetrametil-12-[[(2E)-2-metil-1-oxo-2-buten-1-il]oxi]-5-oxo-7,11-metano-1H-ciclodeca[3,4]benz[1,2-b]oxet-9-il (αR,βS)-β-(benzoylamino)-α-hidroxibenzenopropanoato" e número CAS "173101-54-7" é um composto orgânico complexo caracterizado por sua estereoquímica intrincada e múltiplos grupos funcionais. Apresenta uma estrutura de dodecahidro, indicando uma estrutura cíclica saturada, juntamente com vários grupos hidroxila (-OH) e acetyloxy (-OCOCH3) que sugerem reatividade potencial e solubilidade em solventes polares. A presença de um grupo benzoylamino implica possíveis interações com sistemas biológicos, tornando-a de interesse em aplicações farmacêuticas. A estereoquímica específica do composto, denotada pelas várias configurações R e S, indica que pode exibir atividade biológica única ou propriedades farmacológicas. No geral, essa substância provavelmente é um derivado sintético com potenciais usos em química medicinal, particularmente no desenvolvimento de agentes terapêuticos.

Fórmula: C₄₅H₅₃NO₁₄

InChI: InChI=1S/C45H53NO14/c1-9-23(2)40(53)59-38-36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32-24(3)29(21-45(38,55)42(32,6)7)58-41(54)34(50)33(27-16-12-10-13-17-27)46-39(52)28-18-14-11-15-19-28/h9-19,29-31,33-36,38,49-50,55H,20-22H2,1-8H3,(H,46,52)/b23-9+/t29-,30-,31+,33-,34+,35+,36-,38-,43+,44-,45+/m0/s1

Chave InChI: InChIKey=YJXDCLDHHJRTGV-WBYYIXQISA-N

SMILES: O(C(C)=O)[C@]12[C@]3([C@H](OC(/C(=C/C)/C)=O)[C@@]4(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)C5=CC=CC=C5)C6=CC=CC=C6)O)=O)C4)[H]

Sinónimos:

• (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (αR,βS)-β-(benzoylamino)-α-hydroxybenzenepropanoate
• 2-Debenzoyl-2-tigloylpaclitaxel
• Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-
• Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-butenyl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-
• Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, 6,12b-bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[(2-methyl-1-oxo-2-butenyl)oxy]-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(E),12aα,12bα]]-
• Isocephalomannine
• 2-o-debenzoyl-2-o-tigloylpaclitazel
• Paclitaxel EP Impurity A
• Paclitaxel impurity 8/Paclitaxel EP Impurity A/Iso Cephalomannine/2-Debenzoyl-2-tigloylpaclitaxel/(αR,βS)-β-(Benzoylamino)-α-hydroxybenzenepropanoic Acid (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydr
• Benzenepropanoic acid, β-(benzoylamino)-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-[[(2E)-2-methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, ...
• Paclitaxel Impurity 1（Paclitaxel EP Impurity A）
• Paclitaxel Impurity
• 2-O-Debenzoyl-2-O-tigloylpaclitaxel
• (αR,βS)-β-(BenzoylaMino)-α-hydroxybenzenepropanoic Acid (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-6,12b-Bis(acetyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetraMethyl-12-[[(2E)-2-Methyl-1-oxo-2-buten-1-yl]oxy]-5-oxo-7,11-Methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl Ester
• Iso CephaloMannine
• Paclitaxel EP Impurity A，2-o-debenzoyl-2-o-tigloylpaclitazel
• (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-9-(((2R,3S)-3-Benzamido-2-hydroxy-3-phenylpropanoyl)oxy)-4,11-dihydroxy-4a,8,13,13-tetramethyl-12-(((E)-2-methylbut-2-enoyl)oxy)-5-oxo-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b-diyl diacetate (Paclitaxel Impurity)
• Paclitaxel Impurity 15
• (Iso Cephalomannine)

Paclitaxel EP Impurity A

CAS: 173101-54-7

Fórmula: C₄₅H₅₃NO₁₄

Cor e Forma: White To Off-White Solid

Peso molecular: 831.91

Ref: 4Z-P-2823

Iso Cephalomannine

CAS: 173101-54-7

Impurity Paclitaxel impurity A; Paclitaxel - impurity A
Applications Iso Cephalomannine is a Cephalomannine (C258500) isomer as an impurity in Paclitaxel (P132500) active pharmaceutical ingredient. Paclitaxel impurity A. It binds to the N-terminal 31 amino acids of the beta-tubulin subunit in the microtubule, rather than to tubulin dimers. Paclitaxel - impurity A.
References Kerns, E., et al.: Drug Info J., 32, 471 (1998), Darrington, R., et al.: J. Pharm. Sci., 93, 838 (2004),

Fórmula: C₄₅H₅₃NO₁₄

Cor e Forma: White

Peso molecular: 831.9

Ref: TR-I789500

Paclitaxel EP Impurity A

CAS: 173101-54-7

Fórmula: C₄₅H₅₃NO₁₄

Peso molecular: 831.91

Ref: ST-EA-CP-P36144