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| CAS No.: | 13698-49-2 |
|---|---|
| Name: | delmadinone acetate |
| Molecular Structure: | |
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| Formula: | C23H27ClO4 |
| Molecular Weight: | 402.918 |
| Synonyms: | Pregna-1,4,6-triene-3,20-dione,6-chloro-17-hydroxy-, acetate (6CI,7CI,8CI);17-Acetoxy-6-chloropregna-1,4,6-triene-3,20-dione;17a-Acetoxy-6-chloropregna-1,4,6-triene-3,20-dione;6-Chloro-17-hydroxypregna-1,4,6-triene-3,20-dione acetate;Delminal;Estrex;RS 1301;Tardastrex;Tarden;Zenadrex;D1-Chlormadinone acetate;Delnadinone acetate; |
| EINECS: | 237-219-8 |
| Density: | 1.252 g/cm3 |
| Melting Point: | 168-170° |
| Boiling Point: | 519.5 °C at 760 mmHg |
| Flash Point: | 177.7 °C |
| Solubility: | 6.07mg/L(37 oC) |
| PSA: | 60.44000 |
| LogP: | 4.52770 |
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Specification
The Pregna-1,4,6-triene-3,20-dione,17-(acetyloxy)-6-chloro- is an organic compound with the formula C23H27ClO4. The IUPAC name of this chemical is (17-acetyl-6-chloro-10,13-dimethyl-3-oxo-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthren-17-yl) acetate. With the CAS registry number 13698-49-2, it is also named as 1,6-Bisdehydro-6-chloro-17a-acetoxyprogesterone. The product's classification codes are Anti-androgen; Anti-estrogen; Progestin.
Physical properties about Pregna-1,4,6-triene-3,20-dione,17-(acetyloxy)-6-chloro- are: (1)ACD/LogP: 3.16; (2)#H bond acceptors: 4; (3)#Freely Rotating Bonds: 3; (4)Polar Surface Area: 60.44 Å2; (5)Index of Refraction: 1.576; (6)Molar Refractivity: 106.53 cm3; (7)Molar Volume: 321.842 cm3; (8)Polarizability: 42.232×10-24cm3; (9)Surface Tension: 47.814 dyne/cm; (10)Density: 1.252 g/cm3; (11)Flash Point: 177.723 °C; (12)Enthalpy of Vaporization: 79.231 kJ/mol; (13)Boiling Point: 519.534 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C\1\C=C/[C@]4(C(=C/1)C(\Cl)=C/[C@@H]2[C@@H]4CC[C@@]3([C@@](OC(=O)C)(C(=O)C)CC[C@@H]23)C)C
(2)InChI: InChI=1/C23H27ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h5,8,11-12,16-18H,6-7,9-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1
(3)InChIKey: CGBCCZZJVKUAMX-DFXBJWIEBR
(4)Std. InChI: InChI=1S/C23H27ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h5,8,11-12,16-18H,6-7,9-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1
(5)Std. InChIKey: CGBCCZZJVKUAMX-DFXBJWIESA-N