AG007WC1

167074-97-7 | 10-Oxo Docetaxel

AG007WC1

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CAS Number	167074-97-7
Catalog Number	AG007WC1(AGN-PC-0Q902O)
Chemical Name	10-Oxo Docetaxel
IUPAC Name	[(1S,2S,3R,4S,7R,9S,10S,15S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
InChI	InChI=1S/C43H51NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30,32-33,35,46,48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27-,28+,30-,32+,33-,35-,41+,42-,43+/m0/s1
InChI Key	ZOLQDWANVNOXBK-YYCGEXIESA-N
MDL Number	MFCD00935992
Molecular Formula	C43H51NO14
Molecular Weight	805.8633
SMILES	CC(C1=C(C)[C@@H](OC([C@H](O)[C@@H](NC(OC(C)(C)C)=O)C2=CC=CC=C2)=O)C3)(C)[C@]3(O)[C@@H](OC(C4=CC=CC=C4)=O)[C@@]([C@@](CO5)(OC(C)=O)[C@@]5([H])C[C@@H]6O)([H])[C@]6(C)C(C1=O)=O
UNII	VB305F5FMZ
Synonyms	10-Oxo Docetaxel, 6-Oxodocetaxel, UNII-VB305F5FMZ, 167074-97-7, VB305F5FMZ, Docetaxel Impurity B, 10-Deoxy-10-oxodocetaxel, C43H51NO14, Docetaxel trihydrate impurity B [EP], Docetaxel trihydrate specified impurity B [EP], SCHEMBL12127074, DTXSID50168225, 162784-72-7, 3045AH, ZINC94313197, CS-3192, 5beta,20-Epoxy-1,7beta-dihydroxy-9,10-dioxotax-11-ene-2alpha,4,13alpha-triyl 4-acetate 2-benzoate 13-((2R,3S)-3-(((1,1-dimethylethoxy)carbonyl)amino)-2-hydroxy-3-phenylpropanoate), HY-16674, (|AR,|AS)-|A-[[(1,1-Dimethylethoxy)carbonyl]amino]-|A-hydroxybenzenepropanoic Acid (2aR,4S,4aS,9S,11S,12S,12aR,12bS)-12b-(Acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-4,11-dihydroxy-4a,8,13,13-tetramethyl-5,6-dioxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl Ester, 10-OXO-DOCETAXEL, 7-EPI-10-OXO-DOCETAXEL, CS-O-31070, B4696,

Complexity	1700
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	10
Defined Bond Stereocenter Count	0
Exact Mass	805.331g/mol
Formal Charge	0
Heavy Atom Count	58
Hydrogen Bond Acceptor Count	14
Hydrogen Bond Donor Count	4
Isotope Atom Count	0
Molecular Weight	805.874g/mol
Monoisotopic Mass	805.331g/mol
Rotatable Bond Count	13
Topological Polar Surface Area	221A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number