Compound: Milataxel
SMILES: O=C1[C@]2([C@@H]([C@@]3(OC(=O)C)[C@H](OC3)C[C@@H]2OC(=O)CC)[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@@H](C(=C([C@H]1O)C5(C)C)C)OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c6occc6)C
InChIKey: XIVMHSNIQAICTR-UQYHODNASA-N
Synonyms: Milataxel, MAC-321, 352425-37-7, J41Q4S20GS, TL-139, TL-00139, MAC 321, MAC321, [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3R)-3-(furan-2-yl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-propanoyloxy-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate, DTXSID40870345, milataxelum, ((1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-((2R,3R)-3-(furan-2-yl)-2-hydroxy-3-((2-methylpropan-2-yl)oxycarbonylamino)propanoyl)oxy-1,12-dihydroxy-10,14,17,17-tetramethyl-11-oxo-9-propanoyloxy-6-oxatetracyclo(11.3.1.03,10.04,7)heptadec-13-en-2-yl) benzoate, (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-6,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-4-(1-oxopropoxy)-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl (alphaR,betaR)-beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-2-furanpropanoate, (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-6,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-4-(1-oxopropoxy)-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl (alphaR,betaR)-beta-[[(1,1-dimethylethoxy)carbonyl]amino]-alpha-hydroxy-2-furanpropanoate, TL139 cpd, RefChem:818848, DTXCID101511378, TL139, Milataxel [INN], 393101-41-2, UNII-J41Q4S20GS, MILATAXEL [USAN], SCHEMBL24444527, DB12334, NS00073501, Q15425827, (aR,ssR)ss-[[(1,1-Dimethylethoxy)carbonyl]amino]-a-hydroxy-2-furanpropanoic acid, (2aR,4S,4aS,6R,9S,11S,12S,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-6,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-4-(1-oxopropoxy)-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl Ester; MAC 321, 1,10beta-Dihydroxy-9-oxo-5beta,20-epoxy-3zeta-tax-11-ene-2alpha,4,7beta,13alpha-tetrayl 4-acetate 2-benzoate 13-((2R,3R)-3-(tert-butoxycarbonylamino)-3-(furan-2-yl)-2-hydroxypropanoate) 7-propanoate, 2-Furanpropanoic acid, beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxy-, (2aR,4S,4aS,6R,9S,11S,12S,12bS)-12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-6,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-4-(1-oxopropoxy)-7,11-methano-1H-cyclodeca(3,4)benz(1,2-b)oxet-9-yl ester, (alphaR,betaR)-, 2-Furanpropanoic acid, beta-[[(1,1-dimethylethoxy)carbonyl]amino]-alpha-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-6,11-dihydroxy-4a,8,13,13-tetramethyl-5-oxo-4-(1-oxopropoxy)-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester, (alphaR,betaR)-, 4-(Acetyloxy)-13alpha-{[(2R,3R)-3-[(tert-butoxycarbonyl)amino]-3-(furan-2-yl)-2-hydroxypropanoyl]oxy}-1,10beta-dihydroxy-9-oxo-7beta-(propanoyloxy)-4alpha,5beta-5,20-epoxytax-11-en-2alpha-yl benzoate, 5,20-epoxy-1,2,4,7,10,13-hexahydroxytax-11-en-9-one 4-aceetate 2-benzoate 7-propionate 13-ester with N-tert-butoxycarbonyl-3-(2-furyl)isoserine
Theoretical properties:
molecular_formula: C44H55NO16
molecular_weight: 853.9 g/mol
exact_mass: 853.35208467 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 16
rotatable_bond_count: 16
heavy_atom_count: 61
topological_polar_surface_area: 244 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Milataxel (MAC-321, TL-139) is a taxol analog.