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Chemical structure of 6α-Hydroxy Paclitaxel-d5

GC63958

6α-Hydroxy Paclitaxel-d5

Also known as [(1S,2S,3R,4S,7R,8S,9R,10S,12R,15S)-4,12-diacetyloxy-1,8,9-trihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2,3,4,5,6-pentadeuteriobenzoyl)amino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate

6α-Hydroxy Paclitaxel-d5 is the deuterium labeled 6α-Hydroxy paclitaxel· 6α-Hydroxy paclitaxel is a primary metabolite of Paclitaxel· 6α-Hydroxy paclitaxel retains a time-dependent effect on organic anion-transporting polypeptides 1B1/SLCO1B1 (OATP1B1) with similar inhibition potency to Paclitaxel, whereas it no longer showed time-dependent inhibition of OATP1B3· 6α-Hydroxy paclitaxel can be used for the research of cancer

ChemicalCAS1315376-90-9MW874.94FormulaC47H46D5NO15
CAS number
1315376-90-9
Molecular weight
874.94
Formula
C47H46D5NO15
InChIKey
NDCWHEDPSFRTDA-NZSUPHSRSA-N
Catalogue number
GC63958
Brand
GLPBIO
Computed properties PubChem CID 53386744 · XLogP 1.5 · TPSA 242 Ų · H-bond donors 5
XLogP
1.5
TPSA
242 Ų
H-bond donors
5
H-bond acceptors
15
Rotatable bonds
14
Heavy atoms
63

SMILES [2H]C1=C(C(=C(C(=C1[2H])[2H])C(=O)N[C@@H](C2=CC=CC=C2)[C@H](C(=O)O[C@H]3C[C@]4([C@H]([C@H]5[C@@]([C@H]([C@@H]([C@@H]6[C@]5(CO6)OC(=O)C)O)O)(C(=O)[C@@H](C(=C3C)C4(C)C)OC(=O)C)C)OC(=O)C7=CC=CC=C7)O)O)[2H])[2H]

Computed descriptors from PubChem (CID 53386744), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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