CAS No.13522-14-0,Androstan-17-one, 3-hydroxy-2,16-di-1-piperidinyl-,(2,3,5,16)-(9CI) Suppliers

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Molecular Structure:
CAS No.:	13522-14-0
Name:	Androstan-17-one, 3-hydroxy-2,16-di-1-piperidinyl-,(2,3,5,16)-(9CI)

Formula:	C₂₉H₄₈N₂O₂
Molecular Weight:	456.712
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
Melting Point:	179-185 °C
Boiling Point:	569.5 °C at 760 mmHg
Flash Point:	298.2 °C
PSA:	43.78000
LogP:	4.76370

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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