(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy(2,2,4,4-~2~H_4_)cholan-24-oic acid | CAS No. 116380-66-6

(3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy(2,2,4,4-~2~H_4_)cholan-24-oic acid

Basic Information

CAS Number

116380-66-6

Molecular Formula

C24H36D4O5

Molecular Weight

412.6 g/mol

AD

Basic Physical Properties

Melting Point

200-201 °C

CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C

InChI

InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1/i8D2,10D2

InChIKey

BHQCQFFYRZLCQQ-YFEOEUIKSA-N

LogP

3.4487000000000023

Topological Polar Surface Area

97.99000000000001 Ų

Hydrogen Bond Donor/Acceptor

4 / 5

Complexity

637

Synonyms & References

English

  • Deuterated cholanic acid
  • (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-2,2,4,4-tetradeuterio-3,7,12-trihydroxy-10,13-dimethyl-3,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
  • Cholic acid 2,2,4,4-D4
  • AKOS037645161
  • CHOLAN-24-OIC-2,2,4,4-D4 ACID, 3,7,12-TRIHYDROXY-, (3.ALPHA.,5.BETA.,7.ALPHA.,12.ALPHA.)-
  • cholic acid-d4
  • D98955
  • SCHEMBL1330982
  • 88X15G5Z03
  • CHOLIC-2,2,4,4-D4 ACID
  • HY-N0324S
  • Cholic acid-2,2,4,4-d4, 98 atom % D, 98% (CP)
  • Cholic acid-D4, 100 mug/mL in methanol, certified reference material
  • Cholan-24-oic-2,2,4,4-d4 acid, 3,7,12-trihydroxy-, (3alpha,5beta,7alpha,12alpha)-
  • CS-0202344
  • Cholan-24-oic-2,2,4,4-d4acid,3,7,12-trihydroxy-,(3a,5b,7a,12a)-
  • 116380-66-6
  • (4R)-4-[(1R,3aS,3bR,4R,5aR,7R,9aS,9bS,11S,11aR)-4,7,11-trihydroxy-9a,11a-dimethyl-hexadecahydro(6,6,8,8-H)-1H-cyclopenta[a]phenanthren-1-yl]pentanoic acid
  • UNII-88X15G5Z03
  • AS-57850
  • 3ALPHA,7ALPHA,12ALPHA-TRIHYDROXY-5BETA-CHOLANIC ACID-D4
  • Cholic acid-2,2,4,4-d4
  • CHEBI:178065
  • Cholan-24-oic-2,2,4,4-d4acid, 3,7,12-trihydroxy-, (3a,5b,7a,12a)-
  • Cholic Acid-d4
  • CHOLIC-D4 ACID
  • 1,2-BIS(PENTAMETHYLDISILOXANYL)ETHANE
  • 1,2-bis(pentamethyldisiloxy)ethane
  • 1,2-Bis-(trimethylsiloxy-dimethylsilyl)-ethan
  • 2,2,4,4,7,7,9,9-Octamethyl-3,8-dioxa-2,4,7,9-tetrasila-decan
  • 2,2,4,4-2H cholic acid

MDL Number

MFCD00209701

FAQ

What are the physical and chemical properties of (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy(2,2,4,4-~2~H_4_)cholan-24-oic acid (CAS: 116380-66-6)?

The compound (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy(2,2,4,4-~2~H_4_)cholan-24-oic acid is a crystalline solid with a molecular weight of approximately 424.52 g/mol. It is slightly soluble in water and organic solvents. The compound is reactive with strong acids and bases, and it can undergo hydrolysis under alkaline conditions.

How is (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy(2,2,4,4-~2~H_4_)cholan-24-oic acid (CAS: 116380-66-6) typically synthesized?

This compound is typically synthesized via a multi-step process involving saponification of cholesterol, followed by enzymatic or chemical transformations. Common catalysts include alkaline earth metal hydroxides and organometallic compounds. The synthesis yields a high purity product with good selectivity and acceptable yield.

What industries use (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy(2,2,4,4-~2~H_4_)cholan-24-oic acid (CAS: 116380-66-6)?

This compound is used in the pharmaceutical industry for producing bile acid analogs, which are important in the treatment of cholesterol-related disorders. It is also utilized in the polymer industry for synthesizing biodegradable polymers and in the semiconductor industry for developing chemical vapor deposition precursors.

What precautions should be taken when handling (3alpha,5beta,7alpha,12alpha)-3,7,12-Trihydroxy(2,2,4,4-~2~H_4_)cholan-24-oic acid (CAS: 116380-66-6)?

When handling this compound, appropriate personal protective equipment (PPE) such as gloves, goggles, and a lab coat should be worn. It should be stored in a cool, dry place away from direct sunlight and heat sources. Fume hood use is recommended during handling. In case of spill, it should be cleaned up carefully according to safety data sheet (SDS) guidelines.

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