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| CAS No.: | 595-77-7 |
|---|---|
| Name: | Algestone |
| Molecular Structure: | |
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| Formula: | C21H30O4 |
| Molecular Weight: | 346.467 |
| 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]; |
| EINECS: | 209-869-2 |
| Density: | 1.21 g/cm3 |
| Melting Point: | 210-225°C |
| Boiling Point: | 503.4 °C at 760 mmHg |
| Flash Point: | 272.4 °C |
| Appearance: | white or white crystalline powder |
| PSA: | 74.60000 |
| LogP: | 2.80920 |
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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