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19793-20-5

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Basic Information
CAS No.: 19793-20-5
Name: 19-Norandrostenediol
Article Data: 13
Molecular Structure:
Molecular Structure of 19793-20-5 (19-Norandrostenediol)
Formula: C18H28O2
Molecular Weight: 276.419
Synonyms: Estr-4-ene-3b,17b-diol (8CI);19-Nor-4-androstene-3b,17b-diol;Bolandiol;Norandrodiol Select 300;D4-Estrene-3b,17b-diol;
EINECS: 208-306-8
Density: 1.14 g/cm3
Melting Point: 169-172°
Boiling Point: 431 °C at 760 mmHg
Flash Point: 199.4 °C
Hazard Symbols: Xn
Risk Codes: R20/21/22; R36/37/38
PSA: 40.46000
LogP: 3.28090
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Specification

The 19-Norandrostenediol with cas registry number of 19793-20-5, belongs to the following product categories: Miscellaneous Biochemicals. It has the systematic name of (3beta,17beta)-estr-4-ene-3,17-diol. And its IUPAC name is  (3S,8R,9S,10R,13S,14S,17S)-13-methyl-1,2,3,6,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol.

Physical properties about this chemical are: (1)ACD/LogP: 3.81; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 283; (6)ACD/BCF (pH 7.4): 283; (7)ACD/KOC (pH 5.5): 1980; (8)ACD/KOC (pH 7.4): 1980; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 40.46 Å2; (13)Index of Refraction: 1.574; (14)Molar Refractivity: 79.849 cm3; (15)Molar Volume: 241.982 cm3; (16)Polarizability: 31.655×10-24cm3; (17)Surface Tension: 47.436 dyne/cm; (18)Enthalpy of Vaporization: 79.272 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: O[C@@H]4/C=C2\[C@@H]([C@H]1CC[C@@]3([C@@H](O)CC[C@H]3[C@@H]1CC2)C)CC4;
(2)InChI: InChI=1/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,12-17,19-20H,2-9H2,1H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1;
(3)InChIKey: CMXKUJNZWYTFJN-XFUVECHXBJ;
(4)Std. InChI: InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,12-17,19-20H,2-9H2,1H3/t12-,13-,14+,15+,16-,17-,18-/m0/s1;
(5)Std. InChIKey: CMXKUJNZWYTFJN-XFUVECHXSA-N