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Pregn-5-en-20-one,16,17-epoxy-3-hydroxy-, (3b,16a)- (974-23-2)

Identification
Name:Pregn-5-en-20-one,16,17-epoxy-3-hydroxy-, (3b,16a)-
Synonyms:Pregn-5-en-20-one,16a,17-epoxy-3b-hydroxy- (6CI,8CI);16,17-Epoxy-17H-cyclopenta[a]phenanthrene, pregn-5-en-20-one deriv.;16,17a-Epoxypregnenolone;16a,17-Epoxy-3b-hydroxypregn-5-en-20-one;16a,17a-Epoxy-3b-hydroxy-5-pregnen-20-one;16a,17a-Epoxypregn-5-en-3b-ol-20-one;16a,17a-Epoxypregnenolone;16a,17a-Oxidopregnenolone;3b-Hydroxy-16a,17a-epoxy-5-pregnen-20-one;5-Pregnen-16a,17a-epoxy-3b-ol-20-one;NSC 122401;
CAS:974-23-2
EINECS: 213-548-2
Molecular Formula: C21H30O3
Molecular Weight: 330.46
InChI: InChI=1/C21H30O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,23H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1
Molecular Structure: (C21H30O3) Pregn-5-en-20-one,16a,17-epoxy-3b-hydroxy- (6CI,8CI);16,17-Epoxy-17H-cyclopenta[a]phenanthrene, preg...
Properties
Density:1.18 g/cm3
Refractive index:1.577
Specification:

The 16,17-Epoxypregnenolone with the cas number 974-23-2 is also called Pregn-5-en-20-one,16,17-epoxy-3-hydroxy-,(3.beta.,16.alpha.)-. The systematic name is (3beta,16alpha)-3-hydroxy-16,17-epoxypregn-5-en-20-one. The molecular formula of this chemical is C21H30O3. Its EINECS registry number is 213-548-2. This chemical should be stored at −20°C.

The properties of the chemical are: (1)ACD/LogP: 3.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.22; (4)ACD/LogD (pH 7.4): 3.22; (5)ACD/BCF (pH 5.5): 164.71; (6)ACD/BCF (pH 7.4): 164.71; (7)ACD/KOC (pH 5.5): 1343.82; (8)ACD/KOC (pH 7.4): 1343.82; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 38.83 Å2; (13)Index of Refraction: 1.577; (14)Molar Refractivity: 92.05 cm3; (15)Molar Volume: 277.7 cm3; (16)Polarizability: 36.49×10-24cm3; (17)Surface Tension: 47.4 dyne/cm; (18)Enthalpy of Vaporization: 83.41 kJ/mol; (19)Vapour Pressure: 1.73×10-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C)[C@]25O[C@@H]5C[C@H]1[C@H]3[C@H](CC[C@@]12C)[C@@]4(C(=C/C3)\C[C@@H](O)CC4)C
(2)InChI: InChI=1/C21H30O3/c1-12(22)21-18(24-21)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h4,14-18,23H,5-11H2,1-3H3/t14-,15+,16-,17-,18+,19-,20-,21+/m0/s1
(3)InChIKey: UQVIXFCYKBWZPJ-XXHSLLPRBG  

Storage Temperature: −20°C
Safety Data
 

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