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298-25-9

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Basic Information
CAS No.: 298-25-9
Name: 5-ALPHA-DIHYDROCORTICOSTERONE
Article Data: 1
Molecular Structure:
Molecular Structure of 298-25-9 (5-ALPHA-DIHYDROCORTICOSTERONE)
Formula: C21H32O4
Molecular Weight: 348.483
Synonyms: 5α-Dihydrocorticosterone;(5α,11β)-11,21-Dihydroxypregnane-3,20-dione;
Density: 1.175 g/cm3
Boiling Point: 508.5 °C at 760 mmHg
Flash Point: 275.4 °C
PSA: 74.60000
LogP: 2.74660
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Specification

The Pregnane-3,20-dione,11,21-dihydroxy-, (5a,11b)-, with the CAS registry number 298-25-9, is also known as 5α-Dihydrocorticosterone. This chemical's molecular formula is C21H32O4 and molecular weight is 348.48. What's more, its IUPAC name is (5S,8S,9S,10S,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one.

Physical properties of Pregnane-3,20-dione,11,21-dihydroxy-, (5a,11b)- are: (1)ACD/LogP: 1.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.99; (4)ACD/LogD (pH 7.4): 1.99; (5)ACD/BCF (pH 5.5): 19.08; (6)ACD/BCF (pH 7.4): 19.08; (7)ACD/KOC (pH 5.5): 287.2; (8)ACD/KOC (pH 7.4): 287.2; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.548; (14)Molar Refractivity: 94.23 cm3; (15)Molar Volume: 296.3 cm3; (16)Polarizability: 37.35×10-24cm3; (17)Surface Tension: 47.4 dyne/cm; (18)Density: 1.175 g/cm3; (19)Flash Point: 275.4 °C; (20)Enthalpy of Vaporization: 89.66 kJ/mol; (21)Boiling Point: 508.5 °C at 760 mmHg; (22)Vapour Pressure: 1.82E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4C[C@@H]3CC[C@@H]2[C@H]([C@@H](O)C[C@]1(C)[C@@H](C(=O)CO)CC[C@H]12)[C@@]3(C)CC4
(2)Std. InChI: InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h12,14-17,19,22,24H,3-11H2,1-2H3/t12-,14-,15-,16+,17-,19+,20-,21-/m0/s1
(3)Std. InChIKey: CTTOFMJLOGMZRN-DYWNTJRHSA-N