Cholesta-5,7-diene-1alpha,3beta-diyl diacetate

Base Information

• Chemical Name: Cholesta-5,7-diene-1alpha,3beta-diyl diacetate
• CAS No.: 41461-10-3
• Molecular Formula: C31H48 O4
• Molecular Weight: 484.72
• European Community (EC) Number: 255-382-3
• DSSTox Substance ID: DTXSID20961725
• Nikkaji Number: J320.080I
• Wikidata: Q76390049
• Mol file: 41461-10-3.mol

Synonyms:cholest-5,7-diene-1 alpha,3 beta-diol

Chemical Property of Cholesta-5,7-diene-1alpha,3beta-diyl diacetate

Chemical Property:

• PSA: 52.60000
• LogP: 7.42120
• XLogP3: 8.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 484.35526001
• Heavy Atom Count: 35
• Complexity: 884

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2=CC=C4C3(C(CC(C4)OC(=O)C)OC(=O)C)C)C
• Isomeric SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3([C@H](C[C@@H](C4)OC(=O)C)OC(=O)C)C)C

Technology Process of Cholesta-5,7-diene-1alpha,3beta-diyl diacetate

There total 13 articles about Cholesta-5,7-diene-1alpha,3beta-diyl diacetate 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: 84.0%

C39H53N3O6 (142867-61-6) → 1α,3β-diacetoxycholesta-5,7-diene (41461-10-3)

Guidance literature:

In various solvent(s); at 140 ℃; for 1h;

DOI:10.1021/jo00044a045

Reference yield: 57.5%

Acetic acid (3S,8S,9S,10R,13R,14S,17R)-7-bromo-17-((S)-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl ester (57566-18-4,59975-15-4,61949-57-3) → Acetic acid (1S,3S,8S,9S,10R,13R,14S,17R)-3-acetoxy-17-((S)-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,8,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl ester (52032-64-1,58027-98-8) + Acetic acid (1S,3R,9S,10R,13R,14R,17R)-3-acetoxy-17-((S)-1,5-dimethyl-hexyl)-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl ester (41461-10-3,58027-99-9)

Guidance literature:

With 2,4,6-trimethyl-pyridine; In xylene; for 0.333333h; Yields of byproduct given; Heating;

DOI:10.1248/cpb.32.3244

Reference yield:

toluene-4-sulfonic acid hydrazide (1576-35-8) + 1α,3β-diacetoxycholest-5-ene-7-one (60008-81-3) → 1α,3β-diacetoxycholesta-5,7-diene (41461-10-3)

Guidance literature:

In methanol; dichloromethane; toluene;

upstream raw materials:

C₃₉H₅₃N₃O₆

(5-Cholesten-1α,3β-diol)-diacetat

1α,3β-dihydroxycholest-5-ene

1α,2α-Epoxy-cholest-5-en-3β-ol

Downstream raw materials:

1α,3β-dihydroxycholesta-5,7-diene

1α-hydroxyvitamin D3

Refernces

• 1、 -. "1-α-hydroxy vitamin D compounds and process for preparing same". . . Retrieved 2008/06/13.
• 2、 -. "Process for the preparation of active-type vitamin D3 compounds". . . Retrieved 2008/06/13.