CAS No.53-42-9,Etiocholanone Suppliers

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Basic Information

Molecular Structure:
CAS No.:	53-42-9
Name:	Etiocholanone
Article Data:	62

Formula:	C₁₉H₃₀O₂
Molecular Weight:	290.446
Synonyms:	5b-Androstan-17-one, 3a-hydroxy- (8CI);3a-Etiocholanolone;3a-Hydroxy-5b-androstan-17-one;3a-Hydroxy-5b-androstane-17-one;5-Isoandrosterone;5b-Androstan-3a-ol-17-one;5b-Androstane-3a-ol-17-one;5b-Androsterone;Aetiocholanolone;Etiocholan-3a-ol-17-one;Etiocholanolone;NSC 50908;a-Etiocholanolone;
EINECS:	200-835-2
Density:	1.085g/cm³
Melting Point:	148～150℃
Boiling Point:	413.1°Cat760mmHg
Flash Point:	176.4°C
Solubility:	20.33mg/L(25 oC)
Hazard Symbols:	F,Xn
Risk Codes:	11-20/21/22-36
Safety:	16-36/37
PSA:	37.30000
LogP:	3.95910

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Specification

The The CAS register number of Etiocholanone is 53-42-9. It also can be called as 3a-Hydroxy-5b-androstan-17-one and the IUPAC name about this chemical is (3R,5R,8R,9S,10S,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one. It belongs to the Steroids and Steroids & Hormones - 13C & 2H.

Physical properties about Etiocholanone are: (1)ACD/LogP: 3.75; (2)ACD/LogD (pH 5.5): 3.75; (3)ACD/LogD (pH 7.4): 3.75; (4)ACD/BCF (pH 5.5): 417.71; (5)ACD/BCF (pH 7.4): 417.71; (6)ACD/KOC (pH 5.5): 2615.93; (7)ACD/KOC (pH 7.4): 2615.93; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 26.3Å²; (12)Index of Refraction: 1.536; (13)Molar Refractivity: 83.49 cm³; (14)Molar Volume: 267.6 cm³; (15)Polarizability: 33.1x10^-24cm³; (16)Surface Tension: 41.1 dyne/cm; (17)Enthalpy of Vaporization: 76.93 kJ/mol; (18)Vapour Pressure: 1.5E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC12CCC(CC1CCC3C2CCC4(C3CCC4=O)C)O
(2)Isomeric SMILES: C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O
(3)InChI: InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1
(4)InChIKey: QGXBDMJGAMFCBF-BNSUEQOYSA-N