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5446-39-9

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Basic Information
CAS No.: 5446-39-9
Name: (3S,8S,9S,10R,11S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12, 14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-triol
Molecular Structure:
Molecular Structure of 5446-39-9 ((3S,8S,9S,10R,11S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,7,8,9,11,12, 14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-triol)
Formula: C20H32O3
Molecular Weight: 320.472
Synonyms: NSC17252;(3S,8S,9S,10R,11S,13S,14S,17S)-10,13,17-Trimethyl-1,2,3,4,7,8,9,11,12, 14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,11,17-triol;17-Methylandrost-5-ene-3β,11β,17β-triol;(3β,11β,17β)-17-Methylandrost-5-ene-3,11,17-triol;
Density: 1.17 g/cm3
Boiling Point: 470.7 °C at 760 mmHg
Flash Point: 213 °C
PSA: 60.69000
LogP: 3.03190
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Specification

The Androst-5-ene-3β,11β,17β-triol, 17-methyl- (6CI,7CI,8CI), with the CAS registry number 5446-39-9, is also known as 17-Methylandrost-5-ene-3β,11β,17β-triol. This chemical's molecular formula is C20H32O3 and molecular weight is 320.47. What's more, its systematic name is (3β,11β,17β)-17-Methylandrost-5-ene-3,11,17-triol. 

Physical properties of Androst-5-ene-3β,11β,17β-triol, 17-methyl- (6CI,7CI,8CI) are: (1)ACD/LogP: 2.85; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 27.69 Å2; (7)Index of Refraction: 1.581; (8)Molar Refractivity: 90.68 cm3; (9)Molar Volume: 272 cm3; (10)Polarizability: 35.94×10-24cm3; (11)Surface Tension: 50.9 dyne/cm; (12)Density: 1.17 g/cm3; (13)Flash Point: 213 °C; (14)Enthalpy of Vaporization: 84.55 kJ/mol; (15)Boiling Point: 470.7 °C at 760 mmHg; (16)Vapour Pressure: 7.72E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O[C@@H]4C/C3=C/C[C@@H]2[C@H]([C@@H](O)C[C@]1([C@H]2CC[C@@]1(O)C)C)[C@@]3(C)CC4
(2)InChI: InChI=1S/C20H32O3/c1-18-8-6-13(21)10-12(18)4-5-14-15-7-9-20(3,23)19(15,2)11-16(22)17(14)18/h4,13-17,21-23H,5-11H2,1-3H3/t13-,14-,15-,16-,17+,18-,19-,20-/m0/s1
(3)InChIKey: GKKUXCSIYRLCSI-AGVUXJGHSA-N