CAS No.595-77-7,Algestone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	595-77-7
Name:	Algestone
Article Data:	16

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 C₂₁H₃₀O_4, 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^-24cm³; (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