4-Acetoxy-1,7,10-trihydroxy-13-{[2-hydroxy-3-({[(1-hydroxy-2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
[CAS# 154044-57-2]

Identification

• Name: 4-Acetoxy-1,7,10-trihydroxy-13-{[2-hydroxy-3-({[(1-hydroxy-2-methyl-2-propanyl)oxy]carbonyl}amino)-3-phenylpropanoyl]oxy}-9-oxo-5,20-epoxytax-11-en-2-yl benzoate
• Synonyms: Docetaxel Hydroxy-tert-butyl-carbamate
• Molecular Formula: C₄₃H₅₃NO₁₅
• Molecular Weight: 823.88
• CAS Registry Number: 154044-57-2
• SMILES: CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(c5ccccc5)NC(=O)OC(C)(C)CO)O)O)OC(=O)c6ccccc6)(CO4)OC(=O)C)O)C)O
• InChI: 1S/C43H53NO15/c1-22-26(56-37(52)32(49)30(24-14-10-8-11-15-24)44-38(53)59-39(3,4)20-45)19-43(54)35(57-36(51)25-16-12-9-13-17-25)33-41(7,34(50)31(48)29(22)40(43,5)6)27(47)18-28-42(33,21-55-28)58-23(2)46/h8-17,26-28,30-33,35,45,47-49,54H,18-21H2,1-7H3,(H,44,53)
• InChIKey: HABZZLXXUPZIJD-UHFFFAOYSA-N

Properties

• Density: 1.414g/cm³ (Cal.)
• Boiling point: 932.919°C at 760 mmHg (Cal.)
• Flash point: 518.01°C (Cal.)
• Refractive index: 1.627 (Cal.)