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Cas Database |
| Name |
Pregn-5-en-20-one,3,17-dihydroxy-, (3b)- |
EINECS | 206-862-6 |
| CAS No. | 387-79-1 | Density | 1.15g/cm3 |
| PSA | 57.53000 | LogP | 3.63020 |
| Solubility | N/A | Melting Point |
273℃ |
| Formula | C21H32O3 | Boiling Point | 468.1 °C at 760 mmHg |
| Molecular Weight | 332.483 | Flash Point | 251 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | 7-16-36/37-45 | Risk Codes | 11-23/24/25-39/23/24/25 |
| Molecular Structure |
|
Hazard Symbols | F,T |
| Synonyms |
Pregn-5-en-20-one,3b,17-dihydroxy- (8CI);17-Hydroxy-D5-pregnenolone;17-Hydroxypregnenolone;17a-Hydroxypregnenolone;3b,17-Dihydroxy-5-pregnen-20-one;3b,17a-Dihydroxypregn-5-en-20-one;5-Pregnen-3b,17a-diol-20-one;NSC 63853; |
Article Data | 39 |
Pregn-5-en-20-one,3,17-dihydroxy-, (3b)- Specification
The Pregn-5-en-20-one,3,17-dihydroxy-, (3b)-, with CAS registry number 387-79-1, belongs to the following product category: Steroids. It has the systematic name of 3,17-dihydroxypregnan-2-one. Its classification codes are Hormone and Reproductive Effect. And the chemical formula of this chemical is C21H32O3. What's more, its EINECS is 206-862-6.
Physical properties of Pregn-5-en-20-one,3,17-dihydroxy-, (3b)-: (1)ACD/LogP: 3.46; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.46; (4)ACD/LogD (pH 7.4): 3.46; (5)ACD/BCF (pH 5.5): 249.21; (6)ACD/BCF (pH 7.4): 249.21; (7)ACD/KOC (pH 5.5): 1807.45; (8)ACD/KOC (pH 7.4): 1807.44; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 57.53 Å2; (13)Index of Refraction: 1.54; (14)Molar Refractivity: 94.31 cm3; (15)Molar Volume: 300.6 cm3; (16)Polarizability: 37.39×10-24cm3; (17)Surface Tension: 43.3 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: CC[C@@]2(O)CC[C@H]1[C@@H]3CCC4CC(O)C(=O)C[C@]4(C)[C@H]3CC[C@@]12C
(2)InChI: InChI=1/C21H34O3/c1-4-21(24)10-8-16-14-6-5-13-11-17(22)18(23)12-19(13,2)15(14)7-9-20(16,21)3/h13-17,22,24H,4-12H2,1-3H3/t13?,14-,15+,16+,17?,19+,20+,21-/m1/s1
(3)InChIKey: QPLFSAZMHUAMKE-FOCOMJRBBT
(4)Std. InChI: InChI=1S/C21H34O3/c1-4-21(24)10-8-16-14-6-5-13-11-17(22)18(23)12-19(13,2)15(14)7-9-20(16,21)3/h13-17,22,24H,4-12H2,1-3H3/t13?,14-,15+,16+,17?,19+,20+,21-/m1/s1
(5)Std. InChIKey: QPLFSAZMHUAMKE-FOCOMJRBSA-N
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