piroxicam-beta-cyclodextrin

The Piroxicam-beta-cyclodextrincomplex, also known as beta-Cyclodextrin, compd. with 4-hydroxy-2-methyl-N-2-pyridinyl-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide, is an organic compound with the formula C57H83N3O39S. With the CAS registry number 96684-39-8, its systematic name is (3E)-3-[hydroxy(pyridin-2-ylamino)methylidene]-2-methyl-2,3-dihydro-4H-1,2-benzothiazin-4-one 1,1-dioxide-(1S,3R,5R,6S,8R,10R,11S,13R,15R,16S,18R,20R,21S,23R,25R,26S,28R,30R,31S,33R,35R,36R,37R,38R, 39R,40R,41R,42R,43R,44R,45R,46R,47R,48R,49R)-5,10,15,20,25,30,35-heptakis(hydroxymethyl)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.2 28,31]nonatetracontane-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecol (1:1) (non-preferred name).

Physical properties of Piroxicam-beta-cyclodextrincomplex: (1)ACD/LogP: -6.58; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -6.57; (4)ACD/LogD (pH 7.4): -6.57; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 35; (10)#H bond donors: 21; (11)#Freely Rotating Bonds: 28; (12)Flash Point: 885.9 °C; (13)Enthalpy of Vaporization: 267.98 kJ/mol; (14)Boiling Point: 1541.2 °C at 760 mmHg; (15)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C\2c1c(cccc1)S(=O)(=O)N(C/2=C(\O)Nc3ncccc3)C.O[C@@H]2[C@@H](O)[C@@H]1O[C@H]8O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]3O[ C@H](CO)[C@@H](O[C@H]2O[C@@H]1CO)[C@H](O)[C@H]3O)[C@H](O)[C@H]4O)[C@H](O)[C@H]5O)[C@H](O)[C@H]6O)[C@H](O)[C@H]7O)[C@H](O)[C@H]8O
(2)InChI: InChI=1/C42H70O35.C15H13N3O4S/c43-1-8-29-15(50)22(57)36(64-8)72-30-9(2-44)66-38(24(59)17(30)52)74-32-11(4-46)68-40(26(61)19(32)54)76-34-13(6-48)70-42(28(63)21(34)56)77-35-14(7-49)69-41(27(62)20(35)55)75-33-12(5-47)67-39(25(60)18(33)53)73-31-10(3-45)65-37(71-29)23(58)16(31)51;1-18-13(15(20)17-12-8-4-5-9-16-12)14(19)10-6-2-3-7-11(10)23(18,21)22/h8-63H,1-7H2;2-9,20H,1H3,(H,16,17)/b;15-13+/t8-,9-,10-,11-,12-,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-;/m1./s1
(3)InChIKey: SJMVWTCFLJYMIP-OYNFGZHUBD