7-Ketocholesterol-D7 (127684-08-6)

The 7-Ketocholesterol-D7 with the CAS number 127684-08-6 is also called 3-Hydroxycholest-5-en-7-one-d7. Its molecular formula is C₂₇H₃₇D₇O₂. This chemical belongs to the following product categories: (1)Steroids & Hormones - 13C & 2H; (2)Intermediates & Fine Chemicals; (3)Isotope Labeled Compounds; (4)Pharmaceuticals; (5)Steroids. It is a labelled metabolite of Cholesterol.

The properties of the chemical are: (1)ACD/LogP: 7.13; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 7.129; (4)ACD/LogD (pH 7.4): 7.129; (5)ACD/BCF (pH 5.5): 154210.078; (6)ACD/BCF (pH 7.4): 154210.078; (7)ACD/KOC (pH 5.5): 179981.578; (8)ACD/KOC (pH 7.4): 179981.578; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 37.3 Å²; (13)Index of Refraction: 1.531; (14)Molar Refractivity: 120.09 cm³; (15)Molar Volume: 388.267 cm³; (16)Polarizability: 47.607×10^-24cm³; (17)Surface Tension: 40.271 dyne/cm; (18)Enthalpy of Vaporization: 90.787 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C([2H])([2H])C([2H])(CCC[C@@H](C)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C)C([2H])([2H])[2H]
(2)InChI: InChI=1/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21?,22+,23+,25+,26+,27-/m1/s1/i1D3,2D3,17D
(3)InChIKey: YIKKMWSQVKJCOP-YMQSFMNJFU