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(20S)-17,20,21-Trihydroxypregn-4-en-3-one

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Name

(20S)-17,20,21-Trihydroxypregn-4-en-3-one

EINECS 223-536-9
CAS No. 3946-10-9 Density 1.22 g/cm3
Solubility Melting Point
Formula C21H32O4 Boiling Point 544.4 °C at 760 mmHg
Molecular Weight 348.47638 Flash Point 297.1 °C
Transport Information Appearance
Safety Risk Codes
Molecular Structure Molecular Structure of 3946-10-9 ((20S)-17,20,21-Trihydroxypregn-4-en-3-one) Hazard Symbols
Synonyms

(8R,9S,10R,13S,14S,17R)-17-[(1S)-1,2-dihydroxyethyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one;

 

(20S)-17,20,21-Trihydroxypregn-4-en-3-one Specification

The (20S)-17,20,21-Trihydroxypregn-4-en-3-one is an organic compound with the formula C21H32O4. The IUPAC name of this chemical is (8R,9S,10R,13S,14S,17R)-17-[(1S)-1,2-dihydroxyethyl]-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one. With the CAS registry number 3946-10-9, it is also named as pregn-4-en-3-one, 17,20,21-trihydroxy-, (20S)-. The product's category is Steroids.

Physical properties about (20S)-17,20,21-Trihydroxypregn-4-en-3-one are: (1)ACD/LogP: 1.85; (2)ACD/LogD (pH 5.5): 1.85; (3)ACD/LogD (pH 7.4): 1.85; (4)ACD/BCF (pH 5.5): 14.91; (5)ACD/BCF (pH 7.4): 14.91; (6)ACD/KOC (pH 5.5): 240.82; (7)ACD/KOC (pH 7.4): 240.82; (8)#H bond acceptors: 4; (9)#H bond donors: 3; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 44.76 Å2; (12)Index of Refraction: 1.585; (13)Molar Refractivity: 95.45 cm3; (14)Molar Volume: 284.5 cm3; (15)Polarizability: 37.84×10-24cm3; (16)Surface Tension: 54.8 dyne/cm; (17)Density: 1.22 g/cm3; (18)Flash Point: 297.1 °C; (19)Enthalpy of Vaporization: 94.63 kJ/mol; (20)Boiling Point: 544.4 °C at 760 mmHg; (21)Vapour Pressure: 4.02E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4\C=C3/[C@]([C@H]2CC[C@]1([C@@H](CC[C@]1(O)[C@@H](O)CO)[C@@H]2CC3)C)(C)CC4
(2)InChI: InChI=1/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-18,22,24-25H,3-10,12H2,1-2H3/t15-,16+,17+,18+,19+,20+,21+/m1/s1
(3)InChIKey: XNFSGLNHLVHCFT-MQWPULPWBY
(4)Std. InChI: InChI=1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-18,22,24-25H,3-10,12H2,1-2H3/t15-,16+,17+,18+,19+,20+,21+/m1/s1
(5)Std. InChIKey: XNFSGLNHLVHCFT-MQWPULPWSA-N

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