[(1S,3Z)-3-[(2Z)-2-[(1R,3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexyl] hydrogen sulfate

Base Information

• Chemical Name: [(1S,3Z)-3-[(2Z)-2-[(1R,3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexyl] hydrogen sulfate
• CAS No.: 99447-30-0
• Molecular Formula: C₂₇H₄₄O₅S
• Molecular Weight: 480.709
• Mol file: 99447-30-0.mol

Synonyms:25-hydroxycholecalciferol 3-sulfate;25-hydroxyvitamin D3 3-sulfate ester;calcifediol-3-sulfate

Chemical Property of [(1S,3Z)-3-[(2Z)-2-[(1R,3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexyl] hydrogen sulfate

Chemical Property:

• Boiling Point: °Cat760mmHg
• Flash Point: °C
• PSA: 92.21000
• Density: 1.14g/cm³
• LogP: 7.64180
• Storage Temp.: -20°C
• XLogP3: 5.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 480.29094567
• Heavy Atom Count: 33
• Complexity: 879

Purity/Quality:

25-Hydroxy Vitamin D3 3-Sulfate Sodium Salt ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCCC(C)(C)O)C1CCC2C1(CCC(=CC=C3CC(CCC3=C)OS(=O)(=O)O)C2)C
• Isomeric SMILES: C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC/C(=C/C=C\3/C[C@H](CCC3=C)OS(=O)(=O)O)/C2)C
• Uses: 25-Hydroxyvitamin D3-26,26,26,27,27,27-d6?sulfate sodium salt can be used as a stable isotope internal standard for data interpretation in specific biological samples by mass spectrometry.

Technology Process of [(1S,3Z)-3-[(2Z)-2-[(1R,3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexyl] hydrogen sulfate

There total 1 articles about [(1S,3Z)-3-[(2Z)-2-[(1R,3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,4,6,7-hexahydro-1H-inden-5-ylidene]ethylidene]-4-methylidenecyclohexyl] 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:

3-epi-25-hydroxyvitamin D3 (73809-05-9) → C27H44O5S (99447-30-0)

Guidance literature:

With pyridine; sulfur trioxide trimethylamine complex; at 20 ℃; for 1.5h;

DOI:10.1016/j.steroids.2020.108695

upstream raw materials:

3-epi-25-hydroxyvitamin D₃

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