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Paclitaxel side chain acid Specification

The CAS register number of Paclitaxel side chain acid is 949023-16-9. The systematic name is (4S,5R)-3-benzoyl-2-(4-methoxyphenyl)-4-phenyl-1,3-oxazolidine-5-carboxylic acid. In addition, the molecular formula is C24H21NO5 and the molecular weight is 403.43. And it is also called 5-oxazolidinecarboxylic acid, 3-benzoyl-2-(4-methoxyphenyl)-4-phenyl-, (4S,5R)-. What's more, it should be stored in sealed container, and put in a cool and dry place.

Physical properties about Paclitaxel side chain acid are: (1)ACD/LogP: 4.49; (2)ACD/LogD (pH 5.5): 1; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 5; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 6; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 76.07 Å2; (11)Index of Refraction: 1.624; (12)Molar Refractivity: 110.326 cm3; (13)Molar Volume: 312.455 cm3; (14)Polarizability: 43.737 ×10-24cm3; (15)Surface Tension: 54.427 dyne/cm; (16)Density: 1.291 g/cm3; (17)Flash Point: 342.232 °C; (18)Enthalpy of Vaporization: 99.622 kJ/mol; (19)Boiling Point: 642.269 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H]4OC(c1ccc(OC)cc1)N(C(=O)c2ccccc2)[C@H]4c3ccccc3
(2)InChI: InChI=1/C24H21NO5/c1-29-19-14-12-18(13-15-19)23-25(22(26)17-10-6-3-7-11-17)20(21(30-23)24(27)28)16-8-4-2-5-9-16/h2-15,20-21,23H,1H3,(H,27,28)/t20-,21+,23?/m0/s1
(3)InChIKey: RDVJYGYJBUIIOE-ZOAFEQKIBI

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