Estra-1,3,5(10)-triene-3,16,17-triol,16,17-diacetate, (16a,17b)- (805-26-5)

This chemical is called Estriol 16,17-diacetate, and its systematic name is (16α,17β)-3-hydroxyestra-1,3,5(10)-triene-16,17-diyl diacetate. With the molecular formula of C₂₂H₂₈O₅, its molecular weight is 372.45. The CAS registry number of this chemical is 805-26-5.

Other characteristics of the Estriol 16,17-diacetate can be summarised as followings: (1)ACD/LogP: 4.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.35; (4)ACD/LogD (pH 7.4): 4.35; (5)ACD/BCF (pH 5.5): 1195.15; (6)ACD/BCF (pH 7.4): 1193.38; (7)ACD/KOC (pH 5.5): 5551.55; (8)CD/KOC (pH 7.4): 5543.36; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 72.83 Å²; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 99.84 cm³; (15)Molar Volume: 301.3 cm³; (16)Polarizability: 39.58×10^-24cm³; (17)Surface Tension: 51.4 dyne/cm; (18)Density: 1.23 g/cm³; (19)Flash Point: 169 °C; (20)Enthalpy of Vaporization: 79.44 kJ/mol; (21)Boiling Point: 497.4 °C at 760 mmHg; (22)Vapour Pressure: 1.62E-10 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following: This chemical is harmful by inhalation, in contact with skin and if swallowed. Do not breathe dust. Please wear suitable protective clothing when you use it.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(=O)O[C@@H]2[C@@]3(C)CC[C@@H]1c4ccc(O)cc4CC[C@H]1[C@@H]3C[C@H]2OC(C)=O
(2)InChI: InChI=1/C22H28O5/c1-12(23)26-20-11-19-18-6-4-14-10-15(25)5-7-16(14)17(18)8-9-22(19,3)21(20)27-13(2)24/h5,7,10,17-21,25H,4,6,8-9,11H2,1-3H3/t17-,18-,19+,20-,21+,22+/m1/s1
(3)InChIKey: OSRHRAOBVGHGFZ-BTOHRNCKBZ
(4)Std. InChI: InChI=1S/C22H28O5/c1-12(23)26-20-11-19-18-6-4-14-10-15(25)5-7-16(14)17(18)8-9-22(19,3)21(20)27-13(2)24/h5,7,10,17-21,25H,4,6,8-9,11H2,1-3H3/t17-,18-,19+,20-,21+,22+/m1/s1
(5)Std. InChIKey: OSRHRAOBVGHGFZ-BTOHRNCKSA-N