Cas no 4057-84-5 (Cholan-24-oic acid,3-(acetyloxy)-, (3a,5b)-)
4057-84-5 structure
Product Name:Cholan-24-oic acid,3-(acetyloxy)-, (3a,5b)-
CAS No:4057-84-5
MF:C26H42O4
MW:418.609288692474
CID:324982
Update Time:2024-02-29
Cholan-24-oic acid,3-(acetyloxy)-, (3a,5b)- Chemical and Physical Properties
Names and Identifiers
-
- Cholan-24-oic acid,3-(acetyloxy)-, (3a,5b)-
- LogP
- ACETYLLITHOCHOLIC ACID
- LITHOCHOLIC ACID ACETATE
- ACETOXYLITHOCHOLIC ACID
- 5-BETA-CHOLANIC ACID-3-ALPHA-OL ACETATE
- 5BETA-CHOLANIC ACID-3ALPHA-OL 3-ACETATE
- 4-(1-acetyl-3-hydroxy-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
- Ursodeoxycholic Acid Impurity 1
- Cholan-24-oic acid, 3-(acetyloxy)-, (3α,5β)-
-
- Inchi： 1S/C26H42O4/c1-16(5-10-24(28)29)21-8-9-22-20-7-6-18-15-19(30-17(2)27)11-13-25(18,3)23(20)12-14-26(21,22)4/h16,18-23H,5-15H2,1-4H3,(H,28,29)/t16-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
- InChI Key： FCQRLHQHKFKTQE-HCTDMSSWSA-N
- SMILES： [C@@]12([H])CC[C@H]([C@H](C)CCC(=O)O)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@@H](OC(=O)C)C[C@@]3([H])CC[C@@]21[H]
Computed Properties
- Exact Mass: 418.30846
- Monoisotopic Mass: 418.30831
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 30
- Rotatable Bond Count: 5
- Complexity: 689
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 10
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 74.6
Experimental Properties
- Density: 1.095
- Boiling Point: 559.1°Cat760mmHg
- Flash Point: 306°C
- Refractive Index: 1.525
- PSA: 74.6
- LogP: 6.07790
Cholan-24-oic acid,3-(acetyloxy)-, (3a,5b)- Related Literature
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1. Functionalisation of saturated hydrocarbons. Part 7. On the mechanism of the degradation of the cholesterol side-chain to 20-ketone by oxidation with the Gif systemDerek H. R. Barton,Jean Boivin,David Crich,Christopher H. Hill J. Chem. Soc. Perkin Trans. 1 1986 1805
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2. 548. The application of the method of molecular-rotation differences to steroids. Part XIII. Some bile acid derivativesD. H. R. Barton,C. J. W. Brooks J. Chem. Soc. 1949 2596
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3. Conversion of acids into acid chlorides and alcohols into alkyl chlorides using a polymer-supported phosphine in carbon tetrachloridePhilip Hodge,Graham Richardson J. Chem. Soc. Chem. Commun. 1975 622
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