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3245-38-3

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Basic Information
CAS No.: 3245-38-3
Name: METHYL DESOXYCHOLATE
Article Data: 2
Molecular Structure:
Molecular Structure of 3245-38-3 (METHYL DESOXYCHOLATE)
Formula: C25H42O4
Molecular Weight: 406.606
Synonyms: 5b-Cholan-24-oic acid, 3a,12a-dihydroxy-, methyl ester (8CI);Deoxycholic acid,methyl ester (6CI,7CI);Desoxycholic acid, methyl ester (4CI);Methyl 3a,12a-dihydroxy-5b-cholan-24-oate;Methyl 3a,12a-dihydroxy-5b-cholanoate;Methyl 7-deoxycholate;Methyl deoxycholate;NSC 22957;
EINECS: 221-819-1
Density: 1.089 g/cm3
Melting Point: 92-93 °C
Boiling Point: 507.6 °C at 760 mmHg
Flash Point: 162.1 °C
Solubility: Partly soluble in water
Appearance: Odourless Whitish Solid
PSA: 66.76000
LogP: 4.56630
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Specification

The CAS register number of Methyl 3-alpha,12-alpha-dihydroxy-5-beta-cholan-24-oate is 3245-38-3. It also can be called as Cholan-24-oic acid,3,12-dihydroxy-, methyl ester, (3a,5b,12a)- and the IUPAC name about this chemical is methyl (4S)-4-[(3S,5S,8R,9S,10S,12S,13R,14S,17S)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate. The molecular formula about this chemical is C25H42O4 and the molecular weight is 406.6. It belongs to the following product categories which include Steroids & Hormones - 13C & 2H; Steroids and so on.

Physical properties about Methyl 3-alpha,12-alpha-dihydroxy-5-beta-cholan-24-oate are: (1)ACD/LogP: 5.12; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.12; (4)ACD/LogD (pH 7.4): 5.12; (5)ACD/BCF (pH 5.5): 4600.24; (6)ACD/BCF (pH 7.4): 4600.24; (7)ACD/KOC (pH 5.5): 14568.38; (8)ACD/KOC (pH 7.4): 14568.38; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 44.76 Å2; (13)Index of Refraction: 1.525; (14)Molar Refractivity: 114.49 cm3; (15)Molar Volume: 373.2 cm3; (16)Polarizability: 45.38x10-24cm3; (17)Surface Tension: 41.8 dyne/cm; (18)Flash Point: 162.1 °C; (19)Enthalpy of Vaporization: 89.54 kJ/mol; (20)Boiling Point: 507.6 °C at 760 mmHg; (21)Vapour Pressure: 1.99E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC)CCC(C4CCC3C2C(C1(C)CCC(O)CC1CC2)CC(O)C34C)C
(2)InChI: InChI=1/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3
(3)InChIKey: ZHUOOEGSSFNTNP-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C25H42O4/c1-15(5-10-23(28)29-4)19-8-9-20-18-7-6-16-13-17(26)11-12-24(16,2)21(18)14-22(27)25(19,20)3/h15-22,26-27H,5-14H2,1-4H3
(5)Std. InChIKey: ZHUOOEGSSFNTNP-UHFFFAOYSA-N