Docetaxel Metabolite M4
[CAS# 157067-34-0]

Identification

• Name: Docetaxel Metabolite M4
• Synonyms: 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-4,6,11-trihydroxy-4a,8,13,13-tetramethyl-5- oxo-7,11-methano-1H-cyclodeca[3,4]benz[1,2-b]oxet-9-yl ester; 4-Acetoxy-13-{[3-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-hydroxy-3-phenylpropanoyl]oxy}-1,7,10-trihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
• Molecular Formula: C₄₃H₄₉NO₁₅
• Molecular Weight: 819.85
• CAS Registry Number: 157067-34-0
• 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)O)C)O
• InChI: 1S/C43H49NO15/c1-21-25(56-36(51)31(48)29(23-14-10-8-11-15-23)44-37(52)40(5,6)59-38(44)53)19-43(54)34(57-35(50)24-16-12-9-13-17-24)32-41(7,33(49)30(47)28(21)39(43,3)4)26(46)18-27-42(32,20-55-27)58-22(2)45/h8-17,25-27,29-32,34,46-48,54H,18-20H2,1-7H3
• InChIKey: WZZFVRAJNWWNDL-UHFFFAOYSA-N

Properties

• Density: 1.5±0.1g/cm³ (Cal.)
• Boiling point: 892.6±75.0°C at 760 mmHg (Cal.)
• Flash point: 493.6±37.1°C (Cal.)
• Refractive index: 1.644 (Cal.)