CAS No.547-75-1,HYOCHOLIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	547-75-1
Name:	HYOCHOLIC ACID
Article Data:	7

Formula:	C₂₄H₄₀O₅
Molecular Weight:	408.579
Synonyms:	5b-Cholanic acid, 3a,6a,7a-trihydroxy- (7CI);3a,6a,7a-Trihydroxy-5b-cholan-24-oic acid;3a,6a,7a-Trihydroxy-5b-cholanic acid;3a,6a,7a-Trihydroxy-5b-cholanoic acid;5b-Cholanic acid-3a,6a,7a-triol;Iocholic acid;a-Hyocholic acid;g-Muricholic acid;6a-Hydroxychenodeoxycholic acid;Hyocholic acid;5b-Cholan-24-oic acid, 3a,6a,7a-trihydroxy- (8CI);
EINECS:	208-935-8
Density:	1.184 g/cm³
Melting Point:	162 °C
Boiling Point:	565.7 °C at 760 mmHg
Flash Point:	310 °C
PSA:	97.99000
LogP:	3.44870

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Specification

The Hyocholic acid, with the CAS registry number 547-75-1, is also known as Cholan-24-oic acid, 3,6,7-trihydroxy-, (3alpha,5beta,6alpha,7alpha)-. Its EINECS registry number is 208-935-8. This chemical's molecular formula is C₂₄H₄₀O₅ and molecular weight is 408.57. Its IUPAC name is called (4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Physical properties of Hyocholic acid: (1)ACD/LogP: 3.82; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 1.2; (4)ACD/BCF (pH 5.5): 71.39; (5)ACD/BCF (pH 7.4): 1.14; (6)ACD/KOC (pH 5.5): 433.06; (7)ACD/KOC (pH 7.4): 6.92; (8)#H bond acceptors: 5; (9)#H bond donors: 4; (10)#Freely Rotating Bonds: 7; (11)Index of Refraction: 1.558; (12)Molar Refractivity: 111.24 cm³; (13)Molar Volume: 344.8 cm³; (14)Surface Tension: 50.8 dyne/cm; (15)Density: 1.184 g/cm³; (16)Flash Point: 310 °C; (17)Enthalpy of Vaporization: 97.6 kJ/mol; (18)Boiling Point: 565.7 °C at 760 mmHg; (19)Vapour Pressure: 3.75E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CC[C@@H](C)[C@@H]4[C@]3(CC[C@H]1[C@@H]([C@H](O)[C@H](O)[C@@H]2C[C@H](O)CC[C@]12C)[C@@H]3CC4)C
(2)InChI: InChI=1/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1
(3)InChIKey: DKPMWHFRUGMUKF-KWXDGCAGBI