Basic information
- Name:
Androstan-17-one,3-hydroxy-2,16-di-1-piperidinyl-, (2b,3a,5a,16b)-
- Superlist Name:
- 3beta-Hydroxy-2beta,16beta-dipiperidino-5-alpha-androstan-17-one
- CAS No.:
13522-14-0
- Molecular Structure:
- Formula:
- C29H48N2O2
- Molecular Weight:
- 456.70362
- Synonyms:
- 5a-Androstan-17-one, 3b-hydroxy-2b,16b-dipiperidino- (8CI);(2b,3a,5a,16b)-3-Hydroxy-2,16-di-1-piperidinylandrostan-17-one;2b,16b-Dipiperidino-5a-androstan-3a-ol-17-one;3beta-Hydroxy-2beta,16beta-dipiperidino-5-alpha-androstan-17-one;
- EINECS:
- 236-865-8
- Density:
- 1.114g/cm3
- Boiling Point:
- 569.5 °C at 760 mmHg
- Flash Point:
- 298.2 °C
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Specification
The 3beta-Hydroxy-2beta,16beta-dipiperidino-5-alpha-androstan-17-one, with the CAS number 13522-14-0, is also called Androstan-17-one,3-hydroxy-2,16-di-1-piperidinyl-, (2b,3a,5a,16b)-. The IUPAC name is (2S,3S,5S,8R,9S,10S,13S,14S,16S)-3-hydroxy-10,13-dimethyl-2,16-di(piperidin-1-yl)-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one. Its EINECS registry number is 236-865-8. The molecular formula is C29H48N2O2.
The properties of the chemical are: (1)ACD/LogP: 5.02; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 0.99; (4)ACD/LogD (pH 7.4): 3.06; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 41.7; (7)ACD/KOC (pH 5.5): 1.19; (8)ACD/KOC (pH 7.4): 138.79; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 32.78 Å2; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 132.83 cm3; (15)Molar Volume: 409.9 cm3; (16)Polarizability: 52.65×10-24cm3; (17)Surface Tension: 46 dyne/cm; (18)Enthalpy of Vaporization: 98.14 kJ/mol; (19)Vapour Pressure: 2.43×10-15 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C6[C@@]4(C)CC[C@H]2[C@@H](CC[C@H]3C[C@H](O)[C@@H](N1CCCCC1)C[C@]23C)[C@@H]4C[C@@H]6N5CCCCC5
(2)InChI: InChI=1/C29H48N2O2/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/h20-26,32H,3-19H2,1-2H3/t20-,21+,22-,23-,24-,25-,26-,28-,29-/m0/s1
(3)InChIKey: KUCISTFXMDQUHG-XMTFRXHIBD
