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Basic Information
CAS No.: 600-59-9
Name: 3-beta-hydroxy-5-alpha-pregnane-11,20-dione
Article Data: 16
Molecular Structure:
Molecular Structure of 600-59-9 (3-beta-hydroxy-5-alpha-pregnane-11,20-dione)
Formula: C21H32O3
Molecular Weight: 332.483
Synonyms: 5α-Pregnane-11,20-dione, 3β-hydroxy-;(3β,5α)-3-Hydroxypregnane-11,20-dione;3-β-Hydroxy-5-α-pregnane-11,20-dione;
EINECS: 209-996-3
Density: 1.112 g/cm3
Melting Point: 192 - 194 °C (n-heptane)
Boiling Point: 468.1 °C at 760 mmHg
Flash Point: 251 °C
PSA: 54.37000
LogP: 3.77420
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Specification

The Pregnane-11,20-dione,3-hydroxy-, (3b,5a)-, with the CAS registry number 600-59-9, is also known as 5α-Pregnane-11,20-dione, 3β-hydroxy-. Its EINECS number is 209-996-3. This chemical's molecular formula is C21H32O3 and molecular weight is 332.48. What's more, its IUPAC name is (3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one.

Physical properties of Pregnane-11,20-dione,3-hydroxy-, (3b,5a)- are: (1)ACD/LogP: 2.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.77; (4)ACD/LogD (pH 7.4): 2.77; (5)ACD/BCF (pH 5.5): 74.73; (6)ACD/BCF (pH 7.4): 74.73; (7)ACD/KOC (pH 5.5): 763.22; (8)ACD/KOC (pH 7.4): 763.22; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 43.37 Å2; (13)Index of Refraction: 1.532; (14)Molar Refractivity: 92.7 cm3; (15)Molar Volume: 298.8 cm3; (16)Polarizability: 36.74×10-24cm3; (17)Surface Tension: 42 dyne/cm; (18)Density: 1.112 g/cm3; (19)Flash Point: 251 °C; (20)Enthalpy of Vaporization: 84.19 kJ/mol; (21)Boiling Point: 468.1 °C at 760 mmHg; (22)Vapour Pressure: 9.95E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2[C@H]3[C@H]([C@@H]1CC[C@H](C(=O)C)[C@@]1(C)C2)CC[C@H]4C[C@@H](O)CC[C@]34C
(2)Std. InChI: InChI=1S/C21H32O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h13-17,19,23H,4-11H2,1-3H3/t13-,14-,15-,16+,17-,19+,20-,21+/m0/s1
(3)Std. InChIKey: DUHUCHOQIDJXAT-YUUPMBNKSA-N