13-Acetyl-9-dihydrobaccatin III

The CAS registry number of 13-Acetyl-9-dihydrobaccatin III is 142203-65-4. The IUPAC name is (2α,5β,7β,9α,10β,13α)-4,10,13-tris(acetyloxy)-1,7,9-trihydroxy-5,20-epoxytax-11-en-2-yl benzoate. In addition, the molecular formula is C₃₃H₄₂O₁₂ and the molecular weight is 630.68. It belongs to the class of Miscellaneous Natural Products.

Physical properties about 13-Acetyl-9-dihydrobaccatin III are: (1)ACD/LogP: 3.28; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 3.28; (4)ACD/LogD (pH 7.4): 3.28; (5)ACD/BCF (pH 5.5): 184.42; (6)ACD/BCF (pH 7.4): 184.42; (7)ACD/KOC (pH 5.5): 1457.06; (8)ACD/KOC (pH 7.4): 1457.04; (9)#H bond acceptors: 12; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 142.12 Å²; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 156.71 cm³; (15)Molar Volume: 461.7 cm³; (16)Polarizability: 62.12 ×10^-24cm³; (17)Surface Tension: 61.3 dyne/cm; (18)Density: 1.36 g/cm³; (19)Flash Point: 217.6 °C; (20)Enthalpy of Vaporization: 108.25 kJ/mol; (21)Boiling Point: 704.5 °C at 760 mmHg; (22)Vapour Pressure: 7.81E-21 mmHg at 25°C.

Uses of 13-Acetyl-9-dihydrobaccatin III: it can be used to get 9(R)-dihydrobaccatin III. This reaction will need reagent methyllithium and solvents tetrahydrofuran and diethyl ether. The reaction time is 10 minutes at reaction temperature of -78 °C. The yield is about 82%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O[C@@H]4/C5=C(\C)[C@@H](OC(=O)C)C[C@@](O)([C@@H](OC(=O)c1ccccc1)[C@H]2[C@]([C@@H](O)C[C@H]3OC[C@@]23OC(=O)C)(C)[C@H]4O)C5(C)C)C
(2)InChI: InChI=1/C33H42O12/c1-16-21(42-17(2)34)14-33(40)28(44-29(39)20-11-9-8-10-12-20)26-31(7,22(37)13-23-32(26,15-41-23)45-19(4)36)27(38)25(43-18(3)35)24(16)30(33,5)6/h8-12,21-23,25-28,37-38,40H,13-15H2,1-7H3/t21-,22-,23+,25+,26-,27-,28-,31+,32-,33+/m0/s1
(3)InChIKey: WPPPFZJNKLMYBW-FAEUQDRCBK