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79-61-8

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Basic Information
CAS No.: 79-61-8
Name: DICHLORISONE ACETATE
Molecular Structure:
Molecular Structure of 79-61-8 (DICHLORISONE ACETATE)
Formula: C23H28Cl2O5
Molecular Weight: 455.378
Synonyms: Pregna-1,4-diene-3,20-dione,9,11b-dichloro-17,21-dihydroxy-,21-acetate (6CI,7CI,8CI);Astroderm;Cloriderm;Dermocid;Dichlorisone 21-acetate;Dichlorisone acetate;Diclorisona;Diloderm;Disoderm;Visoderm;D1-9,11-Dichlorocortisone acetate;
EINECS: 201-213-3
Density: 1.34 g/cm3
Boiling Point: 596.2 °C at 760 mmHg
Flash Point: 314.4 °C
PSA: 80.67000
LogP: 3.73630
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Specification

The Pregna-1,4-diene-3,20-dione,21-(acetyloxy)-9,11-dichloro-17-hydroxy-, (11β)-, with the CAS registry number 79-61-8, is also known as (11β)-9,11-Dichloro-17-hydroxy-3,20-dioxopregna-1,4-dien-21-yl acetate. Its EINECS registry number is 201-213-3. This chemical's molecular formula is C23H28Cl2O5 and molecular weight is 455.37. What's more, its IUPAC name is called [2-[(8S,9R,10S,11S,13S,14S,17R)-9,11-Dichloro-17-hydroxy-10,
13-dimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate. This chemical's classification codes are Adrenal Cortex Hormones; Glucocorticoids; Hormones; Hormones, Hormone Substitutes, and Hormone Antagonists.

Physical properties about Pregna-1,4-diene-3,20-dione,21-(acetyloxy)-9,11-dichloro-17-hydroxy-, (11β)- are: (1)ACD/LogP: 3.90; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 5; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 5; (6)Polar Surface Area: 69.67 Å2; (7)Index of Refraction: 1.585; (8)Molar Refractivity: 113.22 cm3; (9)Molar Volume: 337.6 cm3; (10)Surface Tension: 53.8 dyne/cm; (11)Density: 1.34 g/cm3; (12)Flash Point: 314.4 °C; (13)Enthalpy of Vaporization: 101.93 kJ/mol; (14)Boiling Point: 596.2 °C at 760 mmHg; (15)Vapour Pressure: 1.06E-16 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC(=O)[C@]3(O)[C@]2(C[C@H](Cl)[C@]4(Cl)[C@@]/1(\C(=C/C(=O)\C=C\1)CC[C@H]4[C@@H]2CC3)C)C)C
(2) InChI: InChI=1/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18-,20-,21-,22-,23-/m0/s1
(3) InChIKey: YNNURTVKPVJVEI-GSLJADNHBE