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Algestone

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Name

Algestone

EINECS 209-869-2
CAS No. 595-77-7 Density 1.21 g/cm3
PSA 74.60000 LogP 2.80920
Solubility N/A Melting Point 210-225°C
Formula C21H30O4 Boiling Point 503.4 °C at 760 mmHg
Molecular Weight 346.467 Flash Point 272.4 °C
Transport Information N/A Appearance white or white crystalline powder
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 595-77-7 (Algestone) Hazard Symbols N/A
Synonyms

Pregn-4-ene-3,20-dione, 16,17-dihydroxy-, (16α)-;16a,17-Dihydroxyprogesterone;16a,17a-Dihydroxypregn-4-ene-3,20-dione;16a,17a-Dihydroxyprogesterone;4-Pregnen-16a,17a-diol-3,20-dione;Alfasone;Algestone;Alphasone;4-Pregnen-16alpha,17alpha-diol-3,20-dione;Algestonum [Latin];

Article Data 16

Algestone Specification

This chemical is called Algestone, and it can also be named as 16a,17a-Dihydroxyprogesterone. With the CAS registry number of 595-77-7, its IUPAC name is (8R,9S,10R,13S,14S,16R,17S)-17-acetyl-16,17-dihydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one. In addition, the molecular formula of Algestone is C21H30O4, and it is white or white crystalline powder. Usually, it's often used as progestins. Besides, the classification codes of this chemical are Contraceptive Agents; Contraceptive Agents, Female; Contraceptives, Oral; Contraceptives, oral, synthetic; Hormones; Hormones, Hormone Substitutes, and Hormone Antagonists; Progestins; Reproductive Control Agents.

Other characteristics of the Algestone can be summarised as followings: (1)ACD/LogP: 2.18; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.18; (4)ACD/LogD (pH 7.4): 2.18; (5)ACD/BCF (pH 5.5): 26.66; (6)ACD/BCF (pH 7.4): 26.66; (7)ACD/KOC (pH 5.5): 364.97; (8)ACD/KOC (pH 7.4): 364.97; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 94.03 cm3; (15)Molar Volume: 284 cm3; (16)Polarizability: 37.27×10-24 cm3; (17)Surface Tension: 51.8 dyne/cm; (18)Density: 1.21 g/cm3; (19)Flash Point: 272.4 °C; (20)Enthalpy of Vaporization: 88.97 kJ/mol; (21)Boiling Point: 503.4 °C at 760 mmHg; (22)Vapour Pressure: 3.03E-12 mmHg at 25°C; (23)Melting Point: 210-225°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: O=C4\C=C2/[C@]([C@H]1CC[C@@]3([C@@](O)(C(=O)C)[C@H](O)C[C@H]3[C@@H]1CC2)C)(C)CC4
(2)InChI: InChI=1/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17+,18-,19+,20+,21-/m1/s1
(3)InChIKey: CXDWHYOBSJTRJU-SRWWVFQWBZ 

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