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Basic Information
CAS No.: 1553-56-6
Name: DEHYDROLITHOCHOLIC ACID
Molecular Structure:
Molecular Structure of 1553-56-6 (DEHYDROLITHOCHOLIC ACID)
Formula: C24H38O3
Molecular Weight: 374.564
Synonyms: 5B-Cholan-24-oic acid, 3-oxo-(8CI);5B-Cholanic acid, 3-oxo- (6CI,7CI);3-Ketolithocholic acid;3-Oxo-5b-cholan-24-oic acid;3-Oxo-5b-cholanic acid;3-Oxo-5b-cholanoic acid;3-Oxocholanic acid;3-Oxolithocholic acid;3-Keto-5b-Cholan-24-oic acid;3-Keto-5b-Cholanic acid;5B-Cholanic acid-3-one;Dehydrolithocholic acid;Lithocholic acid, dehydro-;
Density: 1.069 g/cm3
Melting Point: 140-141 °C
Boiling Point: 509.3 °C at 760 mmHg
Flash Point: 275.9 °C
PSA: 54.37000
LogP: 5.71530
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Specification

The Cholan-24-oic acid,3-oxo-, (5b)- with CAS registry number of 1553-56-6 is also known as 5B-Cholan-24-oic acid, 3-oxo-(8CI). The IUPAC name is (4R)-4-[(5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid. In addition, the formula is C24H38O3 and the molecular weight is 374.56.

Physical properties about Cholan-24-oic acid,3-oxo-, (5b)- are: (1)ACD/LogP: 6.13; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.31; (4)ACD/LogD (pH 7.4): 3.52; (5)ACD/BCF (pH 5.5): 4093.69; (6)ACD/BCF (pH 7.4): 65.41; (7)ACD/KOC (pH 5.5): 7868.43; (8)ACD/KOC (pH 7.4): 125.72; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.37Å2; (13)Index of Refraction: 1.52; (14)Molar Refractivity: 106.59 cm3; (15)Molar Volume: 350.3 cm3; (16)Polarizability: 42.25×10-24cm3; (17)Surface Tension: 40 dyne/cm; (18)Density: 1.069 g/cm3; (19)Flash Point: 275.9 °C; (20)Enthalpy of Vaporization: 85.36 kJ/mol; (21)Boiling Point: 509.3 °C at 760 mmHg; (22)Vapour Pressure: 9.44E-12 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: O=C4C[C@H]3CC[C@@H]1[C@H](CC[C@@]2(C)[C@H]1CC[C@@H]2[C@H](C)CCC(=O)O)[C@@]3(C)CC4
2. InChI: InChI=1/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1
3. InChIKey: KIQFUORWRVZTHT-OPTMKGCMBQ
4. Std. InChI: InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1
5. Std. InChIKey: KIQFUORWRVZTHT-OPTMKGCMSA-N