Estra-1,3,5(10)-triene-3,17-diol(17b)-, 3-benzoate 17-butanoate (63042-18-2)

The Estradiol-3-benzoate-17-butyrate with cas registry number of 63042-18-2 is also called Estra-1,3,5(10)-triene-3,17b-diol 3-benzoate 17-butyrate. Its IUPAC name is also called [(8R,9S,13S,14S,17S)-17-butanoyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate. It has an EINECS registry number which is 263-807-9.

The physical properties about this chemical are: (1)ACD/LogP: 8.20; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.2; (4)ACD/LogD (pH 7.4): 8.2; (5)ACD/KOC (pH 5.5): 686099.56; (6)ACD/KOC (pH 7.4): 686099.56; (7)#H bond acceptors: 4; (8)#H bond donors: 0; (9)#Freely Rotating Bonds: 7; (10)Index of Refraction: 1.59; (11)Molar Refractivity: 127.67 cm³; (12)Molar Volume: 378.1 cm³; (13)Surface Tension: 50 dyne/cm; (14)Density: 1.18 g/cm³; (15)Flash Point: 276.2 °C; (16)Enthalpy of Vaporization: 84.07 kJ/mol; (17)Boiling Point: 558.6 °C at 760 mmHg; (18)Vapour Pressure: 1.64E-12 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. It has the limited evidence of a carcinogenic effect. When using it, wear suitable protective clothing and do not breathe dust. After using it, store at the temperature of 2-8°C.

You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C29H34O4/c1-3-7-27(30)33-26-15-14-25-24-12-10-20-18-21(32-28(31)19-8-5-4-6-9-19)11-13-22(20)23(24)16-17-29(25,26)2/h4-6,8-9,11,13,18,23-26H,3,7,10,12,14-17H2,1-2H3/t23-,24-,25+,26+,29+/m1/s1
(2)Smiles: c1cc2c(cc1OC(c1ccccc1)=O)CC[C@@H]1[C@@H]2CC[C@@]2([C@@H](OC(CCC)=O)CC[C@@H]12)C