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2'-Acetyltaxol-[13C6]

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General Information
Catalog: BLP-000939
Molecular Formula: C43[13C]6H53NO15
Molecular Weight: 901.94

Chemical Structure

Synonyms	[13C6]-2'-Acetylpaclitaxel; 2'-Acetylpaclitaxel-13C6; (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-9-(((2R,3S)-2-acetoxy-3-benzamido-3-phenylpropanoyl)oxy)-12-((benzoyl-13C6)oxy)-4,11-dihydroxy-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
IUPAC Name	[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-15-[(2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (1,2,3,4,5,6-13C6)cyclohexatrienecarboxylate
Related CAS	92950-40-8 (unlabelled)
Canonical SMILES	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)OC(=O)C)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
InChI	InChI=1S/C49H53NO15/c1-26-33(63-45(58)39(62-28(3)52)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(7,34(54)23-35-48(40,25-60-35)65-29(4)53)41(55)38(61-27(2)51)36(26)46(49,5)6/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/i10+1,15+1,16+1,21+1,22+1,32+1
InChI Key	IHVCSECZNFZVKP-BABSTPNOSA-N