1beta,3alpha,7alpha-Trihydroxy-5beta-cholan-24-oic Acid

Base Information

Chemical Name:1beta,3alpha,7alpha-Trihydroxy-5beta-cholan-24-oic Acid
CAS No.:99598-04-6
Molecular Formula:C24H40O5
Molecular Weight:408.579
Hs Code.:
DSSTox Substance ID:DTXSID901269331
Nikkaji Number:J457.325K
Metabolomics Workbench ID:36300
Mol file:99598-04-6.mol

Synonyms:1beta,3alpha,7alpha-Trihydroxy-5beta-cholan-24-oic Acid;1b,3a,7a-Trihydroxy-5b-cholan-24-oic acid;1b-Hydroxychenodeoxycholate;99598-04-6;1b-Hydroxychenodeoxycholic acid;1beta-Hydroxychenodeoxycholic acid;CHEBI:173133;DTXSID901269331;1b,3a,7a-Trihydroxy-5b-cholanoate;LMST04010058;1 beta,3a,7a-Trihydroxy-5b-cholanoate;1b,3a,7a-Trihydroxy-5 beta-cholanoate;1b,3a,7a-Trihydroxy-5b-cholanoic acid;1b,3 alpha,7a-Trihydroxy-5b-cholanoate;1b,3a,7 alpha-Trihydroxy-5b-cholanoate;(4R)-4-[(1R,3S,5S,7R,8S,9S,10S,13R,14S,17R)-1,3,7-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;1b,3a,7a-Trihydroxy-5b-cholan-24-oate;1 beta,3a,7a-Trihydroxy-5b-cholanoic acid;1b,3a,7a-Trihydroxy-5 beta-cholanoic acid;3-a,7-a,12-a-Trihydroxy-5-a-cholanoate;1b,3 alpha,7a-Trihydroxy-5b-cholanoic acid;1b,3a,7 alpha-Trihydroxy-5b-cholanoic acid;3-a,7-a,12-a-Trihydroxy-5-a-cholanoic acid;3-a,7-a,12-alpha-Trihydroxy-5-alpha-cholanoate;1beta,3alpha,7alpha-Trihydroxy-5beta-cholanoic acid;3-a,7-a,12-alpha-Trihydroxy-5-alpha-cholanoic acid;Q63408598

Suppliers and Price of 1beta,3alpha,7alpha-Trihydroxy-5beta-cholan-24-oic Acid

Supply Marketing:

Business phase:: The product has achieved commercial mass production^*data from LookChem market partment

Manufacturers and distributors:

Manufacture/Brand
Chemicals and raw materials
Packaging
price

Total 1 raw suppliers

Chemical Property of 1beta,3alpha,7alpha-Trihydroxy-5beta-cholan-24-oic Acid

Chemical Property:

PSA：97.99000
LogP:3.44870
XLogP3:3.9
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:4
Exact Mass:408.28757437
Heavy Atom Count:29
Complexity:637

Purity/Quality:: 99% ^*data from raw suppliers

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(C(CC(C4)O)O)C)O)C
Isomeric SMILES:C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3([C@@H](C[C@H](C4)O)O)C)O)C
Uses 1β-Hydroxychenodeoxycholic Acid was used to study urinary bile acids in infants.

Technology Process of 1beta,3alpha,7alpha-Trihydroxy-5beta-cholan-24-oic Acid

There total 15 articles about 1beta,3alpha,7alpha-Trihydroxy-5beta-cholan-24-oic Acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

: 14773-00-3
methyl (5β,7α)-12-hydroxy-3-oxo-cholan-24-oate

: 99598-04-6,107368-95-6,108179-87-9
1β.3α,7α-trihydroxy-5β-cholan-24-oic acid

Guidance literature:: Multi-step reaction with 9 steps

1: 3.67 g / N,N-dimethylaminopyridine, Et₃N / CH₂Cl₂ / 1.5 h

2: Br₂ / acetic acid / 1 h / Ambient temperature

3: 2.13 g / Li₂CO₃, LiBr / dimethylformamide / 4 h / 80 °C

4: 987 mg / Zn dust / acetone; acetic acid / 1 h / Ambient temperature

5: 30 percent H₂O₂, 2 N NaOH / tetrahydrofuran; ethanol / 6 h / Ambient temperature

6: diethyl ether

7: 336 mg / Cr(OAc)2 / ethanol / 2 h / Ambient temperature

8: 241 mg / NaBH₄ / propan-2-ol / 0.5 h

9: 154 mg / 2 N LiOH / methanol / 1 h / Heating

With dmap; lithium hydroxide; sodium hydroxide; sodium tetrahydroborate; dihydrogen peroxide; bromine; lithium carbonate; chromium(II) acetate; triethylamine; lithium bromide; zinc; In tetrahydrofuran; methanol; diethyl ether; ethanol; dichloromethane; acetic acid; N,N-dimethyl-formamide; isopropyl alcohol; acetone;
DOI:10.1248/cpb.34.2890

Reference yield:

: 3057-04-3
chenodeoxycholic acid methyl ester

: 99598-04-6,107368-95-6,108179-87-9
1β.3α,7α-trihydroxy-5β-cholan-24-oic acid

Guidance literature:: Multi-step reaction with 10 steps

1: AgCO₃-Celite / toluene

2: 3.67 g / N,N-dimethylaminopyridine, Et₃N / CH₂Cl₂ / 1.5 h

3: Br₂ / acetic acid / 1 h / Ambient temperature

4: 2.13 g / Li₂CO₃, LiBr / dimethylformamide / 4 h / 80 °C

5: 987 mg / Zn dust / acetone; acetic acid / 1 h / Ambient temperature

6: 30 percent H₂O₂, 2 N NaOH / tetrahydrofuran; ethanol / 6 h / Ambient temperature

7: diethyl ether

8: 336 mg / Cr(OAc)2 / ethanol / 2 h / Ambient temperature

9: 241 mg / NaBH₄ / propan-2-ol / 0.5 h

10: 154 mg / 2 N LiOH / methanol / 1 h / Heating

With dmap; lithium hydroxide; sodium hydroxide; sodium tetrahydroborate; dihydrogen peroxide; bromine; lithium carbonate; chromium(II) acetate; triethylamine; lithium bromide; zinc; AgCO₃-Celite; In tetrahydrofuran; methanol; diethyl ether; ethanol; dichloromethane; acetic acid; N,N-dimethyl-formamide; isopropyl alcohol; acetone; toluene;
DOI:10.1248/cpb.34.2890