Basic information
- Name:
Androstane-3,17-diol,2,16-di-1-piperidinyl-, (2b,3a,5a,16b,17b)-
- Superlist Name:
- 2,16-Dipiperidin-1-ylandrosta-3,17-diol
- CAS No.:
13522-16-2
- Molecular Structure:
- Formula:
- C29H50N2O2
- Molecular Weight:
- 458.72
- Synonyms:
- 5a-Androstane-3a,17b-diol, 2b,16b-dipiperidino- (8CI);2b,16b-Dipiperidino-5a-androstane-3a,17b-diol;
- EINECS:
- 236-866-3
- Density:
- 1.118 g/cm3
- Boiling Point:
- 571.143 °C at 760 mmHg
- Flash Point:
- 263.026 °C
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Specification
This chemical is called 2,16-Dipiperidin-1-ylandrosta-3,17-diol, and it can also be named as (2β,3α,5α,16β,17β)-2,16-dipiperidin-1-ylandrosta-3,17 diol. With the molecular formula of C29H50N2O2, its molecular weight is 458.72. The CAS registry number of this chemical is 13522-16-2.
Other characteristics of the 2,16-Dipiperidin-1-ylandrosta-3,17-diol can be summarised as followings: (1)ACD/LogP: 5.52; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 1.42; (4)ACD/LogD (pH 7.4): 2.23; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 4.71; (7)ACD/KOC (pH 5.5): 1.92; (8)ACD/KOC (pH 7.4): 12.24; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 46.94 Å2; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 134.29 cm3; (15)Molar Volume: 410.4 cm3; (16)Polarizability: 53.23×10-24cm3; (17)Surface Tension: 47.5 dyne/cm; (18)Density: 1.117 g/cm3; (19)Flash Point: 263 °C; (20)Enthalpy of Vaporization: 98.37 kJ/mol; (21)Boiling Point: 571.1 °C at 760 mmHg; (22)Vapour Pressure: 2.01E-15 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: OC5CC6CCC1C(CCC2(C)C(O)C(CC12)N3CCCCC3)C6(C)CC5N4CCCCC4
2.InChI: InChI=1/C29H50N2O2/c1-28-12-11-22-21(23(28)18-24(27(28)33)30-13-5-3-6-14-30)10-9-20-17-26(32)25(19-29(20,22)2)31-15-7-4-8-16-31/h20-27,32-33H,3-19H2,1-2H3
3.InChIKey: SMEIBKQQBOLIMJ-UHFFFAOYAV
