11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl hydrogen sulfate

Base Information

• Chemical Name: 11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl hydrogen sulfate
• CAS No.: 1253-43-6
• Molecular Formula: C21H30O8S
• Molecular Weight: 442.53
• DSSTox Substance ID: DTXSID30925075
• Mol file: 1253-43-6.mol

Synonyms:11,17-dihydroxy-4-pregnene-3,20-dione-21-yl-sulfate;4-pregnen-11,17,21-triol-3,20-dione 21-sulfate;cortisol 21-sulfate;cortisol 21-sulfate, 1,2-T2-labeled;cortisol 21-sulfate, 4-(14)C-labeled;cortisol sulfate;cortisol-21-sulfate;F(K)S cpd;SS441 compound

Chemical Property of 11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl hydrogen sulfate

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 146.58000
• Density: 1.44g/cm³
• LogP: 2.68950
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 442.16613908
• Heavy Atom Count: 30
• Complexity: 905

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)COS(=O)(=O)O)O)C)O
• Isomeric SMILES: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CC[C@@]4(C(=O)COS(=O)(=O)O)O)C)O
• Uses: Cortisol 21-Sulfate is a phase II metabolite of Cortisol (H714615).

Technology Process of 11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl hydrogen sulfate

There total 1 articles about 11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl hydrogen sulfate 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:

HYDROCORTISONE (50-23-7) → 4-pregnene-11β,17α,21-triol-3,20-dione 21-sulfate (1253-43-6)

Guidance literature:

With sulfur trioxide; triethylamine;

DOI:10.1016/S0039-128X(68)80079-0

upstream raw materials:

HYDROCORTISONE

Refernces