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Basic Information
CAS No.: 482-49-5
Name: doisynolic acid
Molecular Structure:
Molecular Structure of 482-49-5 (doisynolic acid)
Formula: C18H24 O3
Molecular Weight: 288.387
Synonyms: 16,17-Secoestra-1,3,5(10)-trien-17-oicacid, 3-hydroxy- (8CI); 2-Phenanthrenecarboxylic acid,1-ethyl-1,2,3,4,4a,9,10,10a-octahydro-7-hydroxy-2-methyl-, [1S-(1a,2b,4ab,10aa)]-; 2-Phenanthrenecarboxylicacid, 1-ethyl-1,2,3,4,4a,9,10,10a-octahydroxy-7-hydroxy-2-methyl- (7CI);3-Hydroxy-16,17-secoestra-1,3,5(10)-trien-17-oic acid; Doisynolic acid;trans-Doisynolic acid
Density: 1.131g/cm3
Boiling Point: 474.1°Cat760mmHg
Flash Point: 254.6°C
Safety: Experimental reproductive effects. Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 57.53000
LogP: 3.94910
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Chemistry

Molecule structure of Doisynolic acid (CAS NO.482-49-5):

IUPAC Name: 1-Ethyl-7-hydroxy-2-methyl-3,4,4a,9,10,10a-hexahydro-1H-phenanthrene-2-carboxylic acid 
Molecular Weight: 288.38136 g/mol
Molecular Formula: C18H24O3 
Density: 1.131 g/cm3 
Boiling Point: 474.1 °C at 760 mmHg 
Flash Point: 254.6 °C
Index of Refraction: 1.552
Molar Refractivity: 81.46 cm3
Molar Volume: 254.9 cm3
Polarizability: 32.29×10-24 cm3
Surface Tension: 42.6 dyne/cm 
Enthalpy of Vaporization: 77.68 kJ/mol
Vapour Pressure: 8.55E-10 mmHg at 25 °C
XLogP3-AA: 4.4
H-Bond Donor: 2
H-Bond Acceptor: 3
Rotatable Bond Count: 2
Tautomer Count: 9
Exact Mass: 288.172545
MonoIsotopic Mass: 288.172545
Topological Polar Surface Area: 57.5
Heavy Atom Count: 21
Complexity: 407
Canonical SMILES: CCC1C2CCC3=C(C2CCC1(C)C(=O)O)C=CC(=C3)O
InChI: InChI=1S/C18H24O3/c1-3-16-15-6-4-11-10-12(19)5-7-13(11)14(15)8-9-18(16,2)17(20)21/h5,7,10,14-16,19H,3-4,6,8-9H2,1-2H3,(H,20,21)
InChIKey of Doisynolic acid (CAS NO.482-49-5): GEGYYIFBFKSCPK-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

orl-gpg TDLo:72 mg/kg/12W-I:ETA,REP

     RSABAC    Revista de la Sociedad Argentina de Biologia. 25 (1949),215.

Safety Profile

Experimental reproductive effects. Questionable carcinogen with experimental tumorigenic data. When heated to decomposition it emits acrid smoke and irritating fumes.

Specification

 Doisynolic acid (CAS NO.482-49-5) is also called 1-Ethyl-1,2,3,4,4a,9,10,10a-octahydro-7-hydroxy-2-methyl-2-phenanthrenecarboxylic acid ; 1-Ethyl-7-hydroxy-2-methyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-2-carboxylic acid ; Acido doisynolico ; Acido doisynolico [Spanish] ; 16,17-Secoestra-1,3,5(10)-trien-17-oic acid, 3-hydroxy- 3-Hydroxy-16,17-secoestra-1,3,5(10)-trien-17-oic acid .