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Gona-1,3,5(10)-trien-17-one,13-ethyl-3-hydroxy- (6544-68-9)

Identification
Name:Gona-1,3,5(10)-trien-17-one,13-ethyl-3-hydroxy-
Synonyms:18a-Homoestrone;18a-Methylestrone;3-Hydroxy-13-ethylgona-1,3,5(10)-trien-17-one;
CAS:6544-68-9
Molecular Formula: C19H24O2
Molecular Weight: 284.39
InChI: InChI=1/C13H8Cl2N2O2S2/c1-2-17-12(19)10(21-13(17)20)8-6-3-5(14)4-7(15)9(6)16-11(8)18/h3-4H,2H2,1H3,(H,16,18)
Molecular Structure: (C19H24O2) 18a-Homoestrone;18a-Methylestrone;3-Hydroxy-13-ethylgona-1,3,5(10)-trien-17-one;
Properties
Density:1.138 g/cm3
Refractive index:1.77
Specification:

The 18-Methyl-estrone with the CAS number 6544-68-9 is also called Gona-1,3,5(10)-trien-17-one,13-ethyl-3-hydroxy-. The systematic name is (8R,9S,13S,14S)-13-ethyl-3-hydroxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one. Its molecular formula is C19H24O2. This chemical should be stored in dry and cool environment.

The properties of the 18-Methyl-estrone are: (1)ACD/LogP: 4.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.22; (4)ACD/LogD (pH 7.4): 4.22; (5)ACD/BCF (pH 5.5): 947.65; (6)ACD/BCF (pH 7.4): 946.33; (7)ACD/KOC (pH 5.5): 4701.99; (8)ACD/KOC (pH 7.4): 4695.44; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.576; (14)Molar Refractivity: 82.66 cm3; (15)Molar Volume: 249.7 cm3; (16)Polarizability: 32.77×10-24cm3; (17)Surface Tension: 44.4 dyne/cm; (18)Enthalpy of Vaporization: 74.36 kJ/mol; (19)Vapour Pressure: 6.08×10-9 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)O
(2)InChI: InChI=1/C19H24O2/c1-2-19-10-9-15-14-6-4-13(20)11-12(14)3-5-16(15)17(19)7-8-18(19)21/h4,6,11,15-17,20H,2-3,5,7-10H2,1H3/t15-,16-,17+,19+/m1/s1
(3)InChIKey: NQPGPSTYXRSFID-VXNCWWDNBZ

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