5beta-Pregn-16-en-20-one, 3beta-hydroxy-

Base Information

• Chemical Name: 5beta-Pregn-16-en-20-one, 3beta-hydroxy-
• CAS No.: 566-59-6
• Molecular Formula: C21H32 O2
• Molecular Weight: 316.484
• NSC Number: 21453
• DSSTox Substance ID: DTXSID90972040
• Nikkaji Number: J129.721J
• Wikidata: Q82955753
• Mol file: 566-59-6.mol

Synonyms:566-59-6;16-Pregnenolone;5.beta.-Pregn-16-en-20-one, 3.beta.-hydroxy-;3-Hydroxypregn-16-en-20-one;Pregn-16-en-20-one, 3-hydroxy-, (3-alpha,5-beta)- (9CI);SCHEMBL5912560;DTXSID90972040;NSC21453;NSC-21453;3beta-Hydroxy-5beta-pregn-16-en-20-one;16(5.alpha.)-Pregnen-3.beta.-ol-20-one;16,(5-beta)-PREGNEN-3-beta-OL-20-ONE;3beta-hydroxy-5beta-pregn-16(17)-ene-20-one;3-Hydroxypregn-16-en-20-one, (3.beta.,5.beta.)-;Pregn-16-en-20-one, 3-hydroxy-, (3.beta.,5.beta.)-

Chemical Property of 5beta-Pregn-16-en-20-one, 3beta-hydroxy-

Chemical Property:

• Vapor Pressure: 9.72E-10mmHg at 25°C
• Melting Point: 186-188 °C
• Boiling Point: 443.7°Cat760mmHg
• PKA: 14.81±0.70(Predicted)
• Flash Point: 189.1°C
• PSA: 37.30000
• Density: 1.077g/cm³
• LogP: 4.51530
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 316.240230259
• Heavy Atom Count: 23
• Complexity: 550

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
• Isomeric SMILES: CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C

Technology Process of 5beta-Pregn-16-en-20-one, 3beta-hydroxy-

There total 6 articles about 5beta-Pregn-16-en-20-one, 3beta-hydroxy- 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:

anemarrhenasaponin IV (142759-74-8,139051-27-7) → sarsasapogenin-3-O-β-galactopyranoside (68422-00-4) + timosaponin B III-b (1365029-75-9) + 3β-hydroxy-5β-pregn-16(17)-ene-20-one (566-59-6) + timopregnane A + 3-O-β-D-galactopyranosyl-(3β,5β)-pregn-16(17)-ene-20-one + timosaponin B III-d + (25S)-5β-spirostan-3β-ol-3-O-β-D-glucopyranosyl-(1->2)-β-D-galactopyranoside + sarsasapogenin (126-19-2)

Guidance literature:

With nitric acid; In water; at 100 ℃; for 3h;

DOI:10.1080/14786419.2018.1499640

Reference yield:

→ 3β-Hydroxy-20-oxo-5α-pregna-16-en (566-59-6,566-60-9,566-61-0,21080-60-4,31686-13-2,33465-15-5)

Guidance literature:

Verb. (4g), Photolyse;

Reference yield:

→ 3β-Hydroxy-20-oxo-5β-pregnen-16 (566-59-6,566-60-9,566-61-0,21080-60-4,31686-13-2,33465-15-5)

Guidance literature:

VId, saure Hydrolyse;

upstream raw materials:

anemarrhenasaponin IV

Refernces