6-Hydroxytaxol

The 6-Hydroxytaxol, with the CAS registry number 153212-75-0, is also known as 6alpha-Hydroxytaxol. It belongs to the product categories of Various Metabolites and Impurities; Intermediates & Fine Chemicals; Metabolites & Impurities; Pharmaceuticals. Its systematic name is called (2α,3xi,5β,6α,7β,10β,13α)-4,10-bis(acetyloxy)-1,6,7-trihydroxy-13-({(2R,3S)-2-hydroxy-3-phenyl-3-[(phenylcarbonyl)amino]propanoyl}oxy)-9-oxo-5,20-epoxytax-11-en-2-yl benzoate. This chemical's classification code is Antineoplastic. It is white solid which can be used as the major human metabolite of paclitaxel.

Physical properties about 6-Hydroxytaxol are: (1)ACD/LogP: 3.19; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 7; (4)ACD/LogD (pH 7.4): 7; (5)ACD/BCF (pH 5.5): 214788; (6)ACD/BCF (pH 7.4): 214776; (7)ACD/KOC (pH 5.5): 228154; (8)ACD/KOC (pH 7.4): 228141; (9)#H bond acceptors: 16; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 18; (12)Index of Refraction: 1.646; (13)Molar Refractivity: 220.78 cm³; (14)Molar Volume: 608.274 cm³; (15)Surface Tension: 71.921 dyne/cm; (16)Density: 1.43 g/cm³; (17)Flash Point: 546.381 °C; (18)Melting Point: 177-180 °C; (19) Enthalpy of Vaporization: 149.594 kJ/mol; (20)Boiling Point: 979.829 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccccc1)N[C@@H](c2ccccc2)[C@@H](O)C(=O)O[C@@H]5C(=C4/[C@@H](OC(=O)C)C(=O)[C@]7(C([C@H](OC(=O)c3ccccc3)[C@@](O)(C4(C)C)C5)[C@@]6(OC(=O)C)[C@H](OC6)[C@@H](O)[C@@H]7O)C)/C
(2)InChI: InChI=1/C47H51NO15/c1-24-30(61-43(57)33(51)32(27-16-10-7-11-17-27)48-41(55)28-18-12-8-13-19-28)22-47(58)40(62-42(56)29-20-14-9-15-21-29)36-45(6,38(54)35(60-25(2)49)31(24)44(47,4)5)37(53)34(52)39-46(36,23-59-39)63-26(3)50/h7-21,30,32-37,39-40,51-53,58H,22-23H2,1-6H3,(H,48,55)/t30-,32-,33+,34-,35+,36?,37-,39+,40-,45-,46+,47+/m0/s1
(3)InChIKey: NDCWHEDPSFRTDA-MJLVFIKCBH