4-Acetoxy-13-{[3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-9-oxo-7,10-bis{[(2,2,2-trichloroethoxy)carbonyl]oxy}-5,20-epoxytax-11-en-2-yl benzoate
[CAS# 160651-94-5]

Identification

• Name: 4-Acetoxy-13-{[3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-hydroxy-3-phenylpropanoyl]oxy}-1-hydroxy-9-oxo-7,10-bis{[(2,2,2-trichloroethoxy)carbonyl]oxy}-5,20-epoxytax-11-en-2-yl benzoate
• Synonyms: 3'-De-tert-butoxycarbonylamino-3'-[3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidinyl)]-7,10-O-bis{[(2,2,2-trichloroethyl)oxy]carbonyl}-docetaxel; 3-Oxazolidinepropanoic acid, α-hydroxy-5,5-dimethyl-2,4-dioxo-β-phenyl-, 12b-(acetyloxy)-12-(benzoyloxy)-2a,3,4,4a,5,6,9,10,11,12,12a,12b-dodecahydro-11-hydroxy-4a,8,13,13-tetramethyl-5-oxo-4,6 -bis[[(2,2,2-trichloroethoxy)carbonyl]oxy]-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester
• Molecular Formula: C₄₉H₅₁Cl₆NO₁₉
• Molecular Weight: 1170.64
• CAS Registry Number: 160651-94-5
• SMILES: CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc5)N6C(=O)C(OC6=O)(C)C)O)O)OC(=O)c7ccccc7)(CO4)OC(=O)C)OC(=O)OCC(Cl)(Cl)Cl)C)OC(=O)OCC(Cl)(Cl)Cl
• InChI: 1S/C49H51Cl6NO19/c1-23-27(70-38(61)32(58)31(25-14-10-8-11-15-25)56-39(62)44(5,6)75-40(56)63)19-47(66)36(73-37(60)26-16-12-9-13-17-26)34-45(7,35(59)33(30(23)43(47,3)4)72-42(65)69-22-49(53,54)55)28(71-41(64)68-21-48(50,51)52)18-29-46(34,20-67-29)74-24(2)57/h8-17,27-29,31-34,36,58,66H,18-22H2,1-7H3
• InChIKey: VRSGCJUFENMYHX-UHFFFAOYSA-N

Properties

• Density: 1.6±0.1g/cm³ (Cal.)
• Boiling point: 1057.7±75.0°C at 760 mmHg (Cal.)
• Flash point: 593.5±37.1°C (Cal.)
• Refractive index: 1.625 (Cal.)