AG0024ES

183133-96-2 | Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-

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CAS Number	183133-96-2
Catalog Number	AG0024ES(AGN-PC-0QCEIK)
Chemical Name	Benzenepropanoic acid, β-[[(1,1-dimethylethoxy)carbonyl]amino]-α-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (αR,βS)-
IUPAC Name	[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
InChI	InChI=1S/C45H57NO14/c1-24-28(57-39(51)33(48)32(26-17-13-11-14-18-26)46-40(52)60-41(3,4)5)22-45(53)37(58-38(50)27-19-15-12-16-20-27)35-43(8,36(49)34(55-10)31(24)42(45,6)7)29(54-9)21-30-44(35,23-56-30)59-25(2)47/h11-20,28-30,32-35,37,48,53H,21-23H2,1-10H3,(H,46,52)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1
InChI Key	BMQGVNUXMIRLCK-OAGWZNDDSA-N
MDL Number	MFCD18827611
Molecular Formula	C45H57NO14
Molecular Weight	835.9324
NSC Number	761432
SMILES	O(C(=O)C)[C@]12[C@H]3[C@H](OC(=O)c4ccccc4)[C@@]4(O)C(C)(C)C(=C([C@H](C4)OC(=O)[C@@H]([C@@H](NC(=O)OC(C)(C)C)c4ccccc4)O)C)[C@H](C(=O)[C@]3(C)[C@H](C[C@H]1OC2)OC)OC
UNII	51F690397J
Synonyms	cabazitaxel, jevtana, kabazitaxel, CABAZITAXEL, Jevtana, 183133-96-2, Taxoid XRP6258, Cabazitaxelum, Xrp6258, XRP-6258, TXD 258, TXD258, UNII-51F690397J, Jevtana (TN), CHEBI:63584, 51F690397J, XRP 6258, Jevtana Kit, Cabazitaxel (Jevtana), Cabazitaxel Injection, Cabazitaxel [USAN:INN], Jevanta, cabazitaxel-jevtana, RPR 116258A, RPR-116258A, Cabazitaxel; TXD-258, Cabazitaxel (USAN/INN), SCHEMBL179674, GTPL6798, CHEMBL1201748, DTXSID40171389, EX-A838, BMQGVNUXMIRLCK-OAGWZNDDSA-N, C45H57NO14, ABP001072, MFCD18827611, NSC761432, s3022, ZINC85536932, AKOS032947285, AN-1492, CS-0972, DB06772, NSC-761432, NCGC00346704-01, BC252842, HY-15459, SC-94928, X7252, A25044, D09755, W-5799, AB01273971-01, AB01273971_02, SR-01000941585, J-011721, J-519981, SR-01000941585-1, (((tertbutoxy)carbonyl)amino)-2-hydroxy-3-phenylpropanoate1-hydroxy-7beta,10beta-dimethoxy-9-oxo-5beta,20-epoxytax-11-ene-2alpha,4,13alpha-triyl 4-acetate 2-benzoate 13-((2R,3S)-3-, (1S)-5beta,20-Epoxy-9-oxo-7beta,10beta-dimethoxytaxa-11-ene-1,2alpha,4alpha,13alpha-tetraol 2-benzoate 4-acetate 13-[(2R,3S)-2-hydroxy-3-(tert-butoxycarbonylamino)-3-phenylpropionate], (1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-(acetyloxy)-15-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0;{3,10}.0;{4,7}]heptadec-13-en-2-yl benzoate, (2alpha,5beta,7beta,10beta,13alpha)-4-acetoxy-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1-hydroxy-7,10-dimethoxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-11-hydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-5-oxo-2a,3,4,4a, (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-acetoxy-9-(((2R,3S)-3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-11-hydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-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]oxet-12-yl benzoate, 1-hydroxy-7,10-dimethoxy-9-oxo-5,20-epoxytax-11-ene-2,4,13-triyl 4-acetate 2-benzoate 13-((2R,3S)-3-(((tertbutoxy)carbonyl)amino)-2-hydroxy-3-phenylpropanoate), javtana, kabazitaxel, dimethoxydocetaxel, Cabazitaxel acetone, cabazitaxel acetonate, D02HSB, ACN-032461, CID9854073, CS-O-01257, CID 9897396, C552428, (alpha-R,-beta-S)-beta-[[(1,1-Dimethylethoxy)carbonyl]amino]-alpha-hydroxybenzenepropanoic acid (2aR,4S,4aS,6R,9S,11S,12S,12aR,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4,6-dimethoxy-4a,8,13,13-tetramethyl-5-oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, ,5,6,9,10,11,12,12a,12b-dodecahydro-1H-7,11-methanocyclodeca[3,4]benzo[1,2-b]oxet-12-yl benzoate, 4-acetoxy-13-((3-((tert-butoxycarbonyl)amino)-2-hydroxy-3-phenylpropanoyl)oxy)-1-hydroxy-7,10-dimethoxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate, 890654-44-1,

Complexity	1690
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	11
Defined Bond Stereocenter Count	0
Exact Mass	835.378g/mol
Formal Charge	0
Heavy Atom Count	60
Hydrogen Bond Acceptor Count	14
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	835.944g/mol
Monoisotopic Mass	835.378g/mol
Rotatable Bond Count	15
Topological Polar Surface Area	202A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number