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1224-94-8

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Basic Information
CAS No.: 1224-94-8
Name: (3S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydr o-1H-cyclopenta[a]phenanthren-3-ol
Article Data: 2
Molecular Structure:
Molecular Structure of 1224-94-8 ((3S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydr o-1H-cyclopenta[a]phenanthren-3-ol)
Formula: C19H28O
Molecular Weight: 272.431
Synonyms: Androsta-5,16-dien-3b-ol (7CI,8CI);3b-Hydroxyandrosta-5,16-diene;5,16-Androstadien-3-ol;D5,16-Androstadien-3b-ol;
Density: 1.07 g/cm3
Boiling Point: 386.4 °C at 760 mmHg
Flash Point: 159.1 °C
PSA: 20.23000
LogP: 4.47620
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Specification

The Androsta-5,16-dien-3-ol,(3β)- is an organic compound with the formula C19H28O. The IUPAC name of this chemical is (3S,8S,9S,10R,13R,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol. With the CAS registry number 1224-94-8, it is also named as 5,16-Androstadien-3β-ol.

Physical properties about Androsta-5,16-dien-3-ol,(3β)- are: (1)ACD/LogP: 5.49; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.49; (4)ACD/LogD (pH 7.4): 5.49; (5)ACD/BCF (pH 5.5): 8762.94; (6)ACD/BCF (pH 7.4): 8762.94; (7)ACD/KOC (pH 5.5): 23106.76; (8)ACD/KOC (pH 7.4): 23106.76; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 9.23 Å2; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 82.9 cm3; (15)Molar Volume: 253.3 cm3; (16)Polarizability: 32.86×10-24cm3; (17)Surface Tension: 42.2 dyne/cm; (18)Density: 1.07 g/cm3; (19)Flash Point: 159.1 °C; (20)Enthalpy of Vaporization: 73.47 kJ/mol; (21)Boiling Point: 386.4 °C at 760 mmHg; (22)Vapour Pressure: 1.45E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O[C@@H]3C/C2=C/C[C@H]4[C@@H]1C\C=C/[C@]1(CC[C@@H]4[C@@]2(C)CC3)C
(2)InChI: InChI=1/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,5,9,14-17,20H,4,6-8,10-12H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
(3)InChIKey: QVHPTAJAHUONLV-DYKIIFRCBK
(4)Std. InChI: InChI=1S/C19H28O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,5,9,14-17,20H,4,6-8,10-12H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1
(5)Std. InChIKey: QVHPTAJAHUONLV-DYKIIFRCSA-N