Estra-1,3,5(10)-triene-3,17-diol(17b)-, 17-undecanoate (3571-53-7)

The Estradiol undecylate, with the CAS registry number 3571-53-7, is also known as Estradiol 17-undecanoate. Its EINECS registry number is 222-677-3. This chemical's molecular formula is C₂₉H₄₄O₃ and molecular weight is 440.65786. Its IUPAC name is called [(8R,9S,13S,14S,17S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] undecanoate. This chemical's classification code is Estrogen.

Physical properties of Estradiol undecylate: (1)ACD/LogP: 9.81; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 9.81; (4)ACD/LogD (pH 7.4): 9.81; (5)ACD/BCF (pH 5.5): 1000000; (6)ACD/BCF (pH 7.4): 1000000; (7)ACD/KOC (pH 5.5): 5164020; (8)ACD/KOC (pH 7.4): 5156796; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 12; (12)Index of Refraction: 1.547; (13)Molar Refractivity: 130.43 cm³; (14)Molar Volume: 410.7 cm³; (15)Surface Tension: 44.9 dyne/cm; (16)Density: 1.07 g/cm³; (17)Flash Point: 208.7 °C; (18)Enthalpy of Vaporization: 86.73 kJ/mol; (19)Boiling Point: 554.9 °C at 760 mmHg; (20)Vapour Pressure: 6.37E-13 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCCCCCCCCCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C
(2)Isomeric SMILES: CCCCCCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C
(3)InChI: InChI=1S/C29H44O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h13,15,20,24-27,30H,3-12,14,16-19H2,1-2H3/t24-,25-,26+,27+,29+/m1/s1
(4)InChIKey: TXHUMRBWIWWBGW-GVGNIZHQSA-N