(5E)-Isovitamin D3/(5E)-isocholecalciferol

Base Information

• Chemical Name: (5E)-Isovitamin D3/(5E)-isocholecalciferol
• CAS No.: 42607-12-5
• Molecular Formula: C27H44O
• Molecular Weight: 384.64
• UNII: NJB64RG93A
• Metabolomics Workbench ID: 35774
• Mol file: 42607-12-5.mol

Synonyms:Isovitamin D3;42607-12-5;5E-Isocalciol;Isovitamin-D3;Toxisterol3 D2;(5E)-Isovitamin D3/(5E)-isocholecalciferol;NJB64RG93A;(1S,5E)-5-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylcyclohex-3-en-1-ol;(5E)-isovitamin D3 / (5E)-isocholecalciferol;(5E,7E)-(3S)-9,10-seco-1(10),5,7-cholestatrien-3-ol;(1S,5E)-5-((2E)-2-((1R,3aS,7aR)-1-((1R)-1,5-Dimethylhexyl)octahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-methyl-3-cyclohexen-1-ol;3-Cyclohexen-1-ol, 5-((2E)-2-((1R,3aS,7aR)-1-((1R)-1,5-dimethylhexyl)octahydro-7a-methyl-4H-inden-4-ylidene)ethylidene)-4-methyl-, (1S,5E)-;LMST03020225;Isovitamin D3 (90%);UNII-NJB64RG93A;SCHEMBL4876704;9,10-Secocholesta-1(10),5,7-trien-3-ol, (3beta,5E,7E)-;9,10-SECOCHOLESTA-1(10),5,7-TRIEN-3-OL, (3.BETA.,5E,7E)-

Chemical Property of (5E)-Isovitamin D3/(5E)-isocholecalciferol

Chemical Property:

• PSA: 20.23000
• LogP: 7.61900
• XLogP3: 7.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 384.339216023
• Heavy Atom Count: 28
• Complexity: 622

Purity/Quality:

99% ^*data from raw suppliers

IsovitaminD3(90%) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CCC(CC1=CC=C2CCCC3(C2CCC3C(C)CCCC(C)C)C)O
• Isomeric SMILES: CC\1=CC[C@@H](C/C1=C\C=C\2/CCC[C@]3([C@H]2CC[C@@H]3[C@H](C)CCCC(C)C)C)O
• Uses: Isovitamin D3 is a metabolite of Vitamin D. Studies show that Isovitamin D3 is biologically active in normal rats but inactive in anephric rats.

Technology Process of (5E)-Isovitamin D3/(5E)-isocholecalciferol

There total 1 articles about (5E)-Isovitamin D3/(5E)-isocholecalciferol 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:

→ Isovitamin D(3) (42607-12-5)

Guidance literature:

Sulfonaddukte 1a/1b/Benzol: 1) Δ 2) aq.NaHCO3; neben Isotachysterin(3) (3);

DOI:10.1002/hlca.19790620609