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6α,3'-p-Dihydroxy Paclitaxel-[d5]

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General Information
Catalog: BLP-003104
Molecular Formula: C47H46D5NO16
Molecular Weight: 890.94

Chemical Structure

Description	6α,3'-p-Dihydroxy Paclitaxel-[d5] is a labelled version of 6α,3'-p-Dihydroxy Paclitaxel. 6α,3'-p-Dihydroxy Paclitaxel is one of Paclitaxel impurities. Paclitaxel is a tetracyclic diterpenoid isolated originally from the Pacific yew tree Taxus brevifolia. It is a mitotic inhibitor used in cancer chemotherapy. It has a role as a microtubule-stabilising agent, a metabolite, a human metabolite and an antineoplastic agent.
Synonyms	(2aR,3S,4R,4aS,6R,9S,11S,12S,12aR,12bS)-9-(((2R,3R)-3-(benzamido-2,3,4,5,6-d5)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl)oxy)-12-(benzoyloxy)-3,4,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-3,4,4a,5,6,9,10,11,12,12a-decahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxete-6,12b(2aH)-diyl diacetate; (αR,βS)-β-(Benzoylamino-d5)-α,4-dihydroxybenzenepropanoic Acid 6,12b-Bis(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-3,4,11-trihydroxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl Ester
IUPAC Name	[(1S,2S,3R,4S,7R,8S,9R,10S,12R,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[(2R,3S)-2-hydroxy-3-(4-hydroxyphenyl)-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]propanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Related CAS	157230-10-9 (unlabelled)
Canonical SMILES	CC1=C2C(C(=O)C3(C(C(C(C2(C)C)(CC1OC(=O)C(C(C4=CC=C(C=C4)O)NC(=O)C5=CC=CC=C5)O)O)OC(=O)C6=CC=CC=C6)C7(COC7C(C3O)O)OC(=O)C)C)OC(=O)C
InChI	InChI=1S/C47H51NO16/c1-23-30(62-43(58)33(52)32(26-17-19-29(51)20-18-26)48-41(56)27-13-9-7-10-14-27)21-47(59)40(63-42(57)28-15-11-8-12-16-28)36-45(6,38(55)35(61-24(2)49)31(23)44(47,4)5)37(54)34(53)39-46(36,22-60-39)64-25(3)50/h7-20,30,32-37,39-40,51-54,59H,21-22H2,1-6H3,(H,48,56)/t30-,32-,33+,34-,35+,36-,37-,39+,40-,45-,46+,47+/m0/s1/i7D,9D,10D,13D,14D
InChI Key	NEGGNAWLXHJUEM-OCXSSYKESA-N
Melting Point	166-170°C
Purity	96%; ≥97% atom D
Solubility	Slightly soluble in Methanol
Appearance	Off-white Solid
Storage	Store at -20°C