3alpha-Hydroxy-5alpha-pregnan-20-one sulfate

Base Information

• Chemical Name: 3alpha-Hydroxy-5alpha-pregnan-20-one sulfate
• CAS No.: 7730-00-9
• Molecular Formula: C21H34O5S
• Molecular Weight: 398.564
• UNII: A39RY7Z3WG
• DSSTox Substance ID: DTXSID30998547
• Nikkaji Number: J842.095E
• Wikidata: Q82991181
• Mol file: 7730-00-9.mol

Synonyms:3 alpha-hydroxy-5alpha-pregnan-20-one sulfate;3 beta-hydroxy-5alpha-pregnan-20-one 3-sulfate;3-hydroxypregnan-3-one 3-sulfate;3-hydroxypregnan-3-one 3-sulfate, (3alpha,5alpha)-isomer;3-hydroxypregnan-3-one 3-sulfate, (3alpha,5beta)-isomer;3-hydroxypregnan-3-one 3-sulfate, (3beta)-isomer;HPOS

Chemical Property of 3alpha-Hydroxy-5alpha-pregnan-20-one sulfate

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 89.05000
• Density: 1.23g/cm³
• LogP: 5.50310
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 398.21269535
• Heavy Atom Count: 27
• Complexity: 713

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)(=O)O)C)C
• Isomeric SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C)C

Technology Process of 3alpha-Hydroxy-5alpha-pregnan-20-one sulfate

There total 3 articles about 3alpha-Hydroxy-5alpha-pregnan-20-one 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:

pyridine-SO3 complex (42824-16-8) + isopregnanolone (516-55-2) → Isopregnanolone sulfate (7730-00-9)

Guidance literature:

With benzene; bildet sich als Pyridinium-Salz;

Reference yield:

PREGNANOLONE (128-20-1,128-21-2,516-54-1,516-55-2,4243-94-1,4320-08-5,4406-35-3,4406-37-5,4469-03-8,13089-85-5,13089-86-6,14615-01-1,21788-58-9,24557-99-1,25126-79-8,26961-00-2,36027-63-1,39845-99-3,40135-22-6,72691-57-7,81076-02-0,95118-68-6,110350-90-8) → Pregnanolone sulfate (1477-67-4,7730-00-9,29621-81-6,29802-94-6,39605-67-9,84413-87-6,90024-69-4)

Guidance literature:

With sulfur trioxide; triethylamine;

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

Reference yield:

isopregnanolone (516-55-2) → Isopregnanolone sulfate (7730-00-9)

Guidance literature:

With pyridine; chlorosulphuric acid; chloroform; Beim Versetzen des Reaktionsgemisches mit Aether und wss. Na₂CO₃ bildet sich als Natrium-Salz;

upstream raw materials:

pyridine-SO₃ complex

isopregnanolone

PREGNANOLONE

Downstream raw materials:

isopregnanolone