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| CAS No.: | 3000-39-3 |
|---|---|
| Name: | 3-(cyclopentyloxy)-19-nor-17alpha-pregna-3,5-dien-20-yn-17-yl acetate |
| Molecular Structure: | |
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| Formula: | C27H36 O3 |
| Molecular Weight: | 408.581 |
| Synonyms: | 19-Nor-17a-pregna-3,5-dien-20-yn-17-ol,3-(cyclopentyloxy)-, acetate (7CI,8CI); 17-Acetoxy-3-(cyclopentyloxy)-19-nor-17a-pregna-3,5-dien-20-yne;3-(Cyclopentyloxy)-19-nor-17a-pregna-3,5-dien-20-yn-17-ol acetate; Quingestanol acetate; W 4540 |
| Density: | 1.13g/cm3 |
| Melting Point: | 183°C |
| Boiling Point: | 527.4°Cat760mmHg |
| Flash Point: | 229.3°C |
| Safety: | Human female reproductive effects by ingestion of very small amounts: changes in menstrual cycle, ovaries, fallopian tubes, and fertility index. When heated to decomposition it emits acrid smoke and irritating fumes. |
| PSA: | 35.53000 |
| LogP: | 5.94720 |
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Chemistry
Molecule structure of Quingestanol acetate (CAS NO.3000-39-3):
IUPAC Name: [(8R,9S,10R,13S,14S,17R)-3-Cyclopentyloxy-17-ethynyl-13-methyl-2,7,8,9,10,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate
Molecular Weight: 408.57294 g/mol
Molecular Formula: C27H36O3
Density: 1.13 g/cm3
Boiling Point: 527.4 °C at 760 mmHg
Flash Point: 229.3 °C
Index of Refraction: 1.564
Molar Refractivity: 117.53 cm3
Molar Volume: 361 cm3
Polarizability: 46.59×10-24 cm3
Surface Tension: 45.8 dyne/cm
Enthalpy of Vaporization: 80.2 kJ/mol
Vapour Pressure: 3.26E-11 mmHg at 25 °C
XLogP3-AA: 5.3
H-Bond Acceptor: 3
Rotatable Bond Count: 5
Exact Mass: 408.266445
MonoIsotopic Mass: 408.266445
Topological Polar Surface Area: 35.5
Heavy Atom Count: 30
Complexity: 822
Defined Atom StereoCenter Count: 6
Canonical SMILES: CC(=O)OC1(CCC2C1(CCC3C2CC=C4C3CCC(=C4)OC5CCCC5)C)C#C
Isomeric SMILES: CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@H]3CCC(=C4)OC5CCCC5)C)C#C
InChI: InChI=1S/C27H36O3/c1-4-27(30-18(2)28)16-14-25-24-11-9-19-17-21(29-20-7-5-6-8-20)10-12-22(19)23(24)13-15-26(25,27)3/h1,9,17,20,22-25H,5-8,10-16H2,2-3H3/t22-,23+,24+,25-,26-,27-/m0/s1
InChIKey: FLGJKPPXEKYCBY-AKCFYGDASA-N
EINECS of Quingestanol acetate (CAS NO.3000-39-3): 221-078-4
Safety Profile
Human female reproductive effects by ingestion of very small amounts: changes in menstrual cycle, ovaries, fallopian tubes, and fertility index. When heated to decomposition it emits acrid smoke and irritating fumes.
Specification
Quingestanol acetate (CAS NO.3000-39-3) is also named as 19-Nor-17-alpha-pregna-3,5-dien-20-yn-17-ol, 3-
(cyclopentyloxy)-, acetate (ester) ; 3-(Cyclopentyloxy)-19-nor-17-alpha-pregna-3,5-dien-20-yn-17-ol acetate ; 3-(Cyclopentyloxy)-19-nor-17-alpha-pregna-3,5-dien-20-yn-17-ol acetate (ester) ; 3-(Cyclopentyloxy)-19-nor-17alpha-pregna-3,5-dien-20-yn-17-ol acetate ; 3-Cyclopentyl enol ether of norethindrone acetate ; BRN 2186975 ; Norethindrone acetate 3-cyclopentyl enol ether ; W 4540 .