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1254-03-1

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Basic Information
CAS No.: 1254-03-1
Name: 7 alpha,12 alpha-dihydroxy-5-cholesten-3-one
Article Data: 4
Molecular Structure:
Molecular Structure of 1254-03-1 (7 alpha,12 alpha-dihydroxy-5-cholesten-3-one)
Formula: C27H44O3
Molecular Weight: 416.645
Synonyms: Cholest-4-en-3-one,7a,12a-dihydroxy- (7CI,8CI);7a,12a-Dihydroxycholest-4-en-3-one;Cholest-4-ene-7a,12a-diol-3-one;
Density: 1.07 g/cm3
Melting Point: 215-218?C
Boiling Point: 549.9 °C at 760 mmHg
Flash Point: 300.4 °C
PSA: 57.53000
LogP: 5.53850
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Specification

The CAS register number of 7,12-Dihydroxycholest-4-en-3-one is 1254-03-1. It also can be called as Cholest-4-en-3-one,7,12-dihydroxy-, (7a,12a)- and the IUPAC name about this chemical is (7R,8R,9S,10R,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one. It belongs to the following product categories, such as Various Metabolites and Impurities, Intermediates & Fine Chemicals, Metabolites & Impurities, Pharmaceuticals and so on. This chemical can be used as a metabolite of Hydroxycholesterol and Hydroxysitosterol.

Physical properties about 7,12-Dihydroxycholest-4-en-3-one are: (1)ACD/LogP: 5.53; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.53; (4)ACD/LogD (pH 7.4): 5.53; (5)ACD/BCF (pH 5.5): 9386.84; (6)ACD/BCF (pH 7.4): 9386.84; (7)ACD/KOC (pH 5.5): 24272.78; (8)ACD/KOC (pH 7.4): 24272.78; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 35.53Å2; (13)Index of Refraction: 1.542; (14)Molar Refractivity: 121.6 cm3; (15)Molar Volume: 386.1 cm3; (16)Polarizability: 48.2x10-24cm3; (17)Surface Tension: 43.7 dyne/cm; (18)Enthalpy of Vaporization: 95.39 kJ/mol; (19)Boiling Point: 549.9 °C at 760 mmHg; (20)Vapour Pressure: 2.2E-14 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4\C=C2/[C@]([C@H]1C[C@H](O)[C@]3([C@H]([C@@H]1[C@H](O)C2)CC[C@@H]3[C@H](C)CCCC(C)C)C)(C)CC4
(2)InChI: InChI=1/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
(3)InChIKey: UQPYXHJTHPHOMM-NIBOIBLTBF
(4)Std. InChI: InChI=1S/C27H44O3/c1-16(2)7-6-8-17(3)20-9-10-21-25-22(15-24(30)27(20,21)5)26(4)12-11-19(28)13-18(26)14-23(25)29/h13,16-17,20-25,29-30H,6-12,14-15H2,1-5H3/t17-,20-,21+,22+,23-,24+,25+,26+,27-/m1/s1
(5)Std. InChIKey: UQPYXHJTHPHOMM-NIBOIBLTSA-N