Pregnan-20-one,3-hydroxy-, (3a,5a)- (516-54-1)

The 5alpha-Pregnan-3alpha-ol-20-one, its cas register number is 516-54-1. It also can be called as 5-alpha-Pregnan-20-one, 3-alpha-hydroxy- and the IUPAC name about this chemical is 1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone. Classification code about this chemical is Drug / Therapeutic Agent.

Physical properties about 5alpha-Pregnan-3alpha-ol-20-one are: (1)ACD/LogP: 4.89; (2)ACD/LogD (pH 5.5): 4.89; (3)ACD/LogD (pH 7.4): 4.89; (4)ACD/BCF (pH 5.5): 3071.58; (5)ACD/BCF (pH 7.4): 3071.58; (6)ACD/KOC (pH 5.5): 10910.6; (7)ACD/KOC (pH 7.4): 10910.6; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 26.3Ų; (12)Index of Refraction: 1.524; (13)Molar Refractivity: 92.57 cm³; (14)Molar Volume: 302.3 cm³; (15)Polarizability: 36.69x10^-24cm³; (16)Surface Tension: 39 dyne/cm; (17)Enthalpy of Vaporization: 79.29 kJ/mol; (18)Vapour Pressure: 3.05E-09 mmHg at 25°C

When you are using this chemical, please be cautious, you need not breathe dust and remeber avoid contact with skin and eyes.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
(2)Isomeric SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C
(3)InChI: InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1 
(4)InChIKey: AURFZBICLPNKBZ-SYBPFIFISA-N

The toxicity data is as follows: