Docetaxel

The Docetaxel, with the CAS registry number 125354-16-7, has the systematic name of (2alpha,5beta,7beta,10beta,13alpha)-4,10-bis(acetyloxy)-13-({(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl}oxy)-1,7-dihydroxy-9-oxo-5,20-epoxytax-11-en-2-yl benzoate. And the molecular formula of the chemical is C₄₅H₅₅NO₁₅.

The characteristics of Docetaxel are as followings: (1)ACD/LogP: 7.19; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 7.19; (4)ACD/LogD (pH 7.4): 7.19; (5)ACD/BCF (pH 5.5): 170309.67; (6)ACD/BCF (pH 7.4): 170265.55; (7)ACD/KOC (pH 5.5): 193240.02; (8)ACD/KOC (pH 7.4): 193189.94; (9)#H bond acceptors: 16; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 18; (12)Polar Surface Area: 188.73 Å²; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 214.82 cm³; (15)Molar Volume: 623 cm³; (16)Polarizability: 85.16×10^-24cm³; (17)Surface Tension: 63.5 dyne/cm; (18)Density: 1.36 g/cm³; (19)Flash Point: 499 °C; (20)Enthalpy of Vaporization: 137.28 kJ/mol; (21)Boiling Point: 901.4 °C at 760 mmHg; (22)Vapour Pressure: 5.54E-35 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@@H]4C(=C3/[C@@H](OC(=O)C)C(=O)[C@]6([C@H]([C@H](OC(=O)c2ccccc2)[C@@](O)(C3(C)C)C4)[C@@]5(OC(=O)C)[C@H](OC5)C[C@@H]6O)C)/C
(2)InChI: InChI=1/C45H55NO15/c1-23-28(58-39(53)33(50)32(26-16-12-10-13-17-26)46-40(54)61-41(4,5)6)21-45(55)37(59-38(52)27-18-14-11-15-19-27)35-43(9,29(49)20-30-44(35,22-56-30)60-25(3)48)36(51)34(57-24(2)47)31(23)42(45,7)8/h10-19,28-30,32-35,37,49-50,55H,20-22H2,1-9H3,(H,46,54)/t28-,29-,30+,32-,33+,34+,35-,37-,43+,44-,45+/m0/s1
(3)InChIKey: LEMYAXKYCOBYOJ-OAGWZNDDBE