(1R,3S,5E)-5-[(2Z)-2-[(1S,3As,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Base Information

• Chemical Name: (1R,3S,5E)-5-[(2Z)-2-[(1S,3As,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
• CAS No.: 103909-75-7
• Molecular Formula: C26H42O4
• Molecular Weight: 418.617
• European Community (EC) Number: 686-295-2
• Mol file: 103909-75-7.mol

Synonyms:(+)-(5Z, 7E)-(1S, 3R, 20S)-20-(3-Hydroxy-3-methylbutyloxy)-9, 10-secopregna-5, 7, 10(19)-triene-1, 3-diol;(+)-(5Z, 7E)-(1S, 3R, 20S)-20-(3-Hydroxy-3-methylbutyloxy)-9, 10-secopregna-5, 7, 10(19)-triene-1, 3-diol;103909-75-7;J-001065;(1R,3S,5E)-5-[(2Z)-2-[(1S,3As,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Chemical Property of (1R,3S,5E)-5-[(2Z)-2-[(1S,3As,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

Chemical Property:

• Vapor Pressure: 6.11E-16mmHg at 25°C
• Melting Point: 122°
• Refractive Index: 1.549
• Boiling Point: 581.4 °C at 760mmHg
• PKA: 14.43±0.40(Predicted)
• Flash Point: 305.4 °C
• PSA: 69.92000
• Density: 1.09 g/cm³
• LogP: 4.69350
• Storage Temp.: Store at -20°C
• Solubility.: Soluble in DMSO
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 418.30830982
• Heavy Atom Count: 30
• Complexity: 691

Purity/Quality:

99%, ^*data from raw suppliers

22-Oxacalcitriol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C)OCCC(C)(C)O
• Isomeric SMILES: C[C@@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C/C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)OCCC(C)(C)O
• Description: Maxacalcitol is the third synthetic vitamin D analog, after paricalcitol and doxercalciferol, to be marketed for the treatment of secondary hyperparathyroidism (SHPT) associated with chronic renal failure. It is a new vitamin D3 derivative with an oxygen atom in 22-position as main structural feature (22-oxacalcitriol, OCT). This vitamin D receptor agonist has a strong inhibitory effect on synthesis and secretion of parathyroid hormone in the setting of severe parathyroid hyperplasia. Maxacalcitol induced only minor effects on calcium and phosphate metabolism unlike an agent such as 1, 25(OH)2D3 that produced hypercalcemia and hyperphosphatemia. Maxacalcitol is.
• Uses: 22-Oxacalcitriol is the noncalcemic analogue of vitamine D and was found to suppress parathyroid hormone synthesis and secretion.

Technology Process of (1R,3S,5E)-5-[(2Z)-2-[(1S,3As,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

There total 44 articles about (1R,3S,5E)-5-[(2Z)-2-[(1S,3As,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol 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: 92.0%

C26H42O4 → maxacalcitol (103909-75-7)

Guidance literature:

With 9-acetylanthracene; acetone; at 5 ℃; UV-irradiation;

Reference yield: 92.0%

1(S),(3R)-1,3,25-trihydroxy-9,10-secopregna-5,7(E),10(19)-triene → maxacalcitol (103909-75-7)

Guidance literature:

With 9-acetylanthracene; In acetone; at 0 - 5 ℃; for 1h; Irradiation;

DOI:10.1016/j.cclet.2014.03.001

Reference yield: 90.0%

C32H56O4Si → maxacalcitol (103909-75-7)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 20 ℃; for 24h;

upstream raw materials:

4-{(S)-1-[(1S,3R,9S,10R,13S,14R)-1,3-Bis-(tert-butyl-dimethyl-silanyloxy)-10,13-dimethyl-2,3,4,9,10,11,12,13,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-ethoxy}-2-methyl-butan-2-ol

1α,3β-dihydroxy-androst-5-en-17-one

1α,3β-bis<(tert-butyldimethylsilyl)oxy>androst-5-en-17-one

1α,3β-Bis(tert-butyldimethylsilyloxy)-17-oxoandrosta-5,7-diene

Downstream raw materials:

(1S,3aS,7aS)-7a-Methyl-4-[2-[(3S,5R)-2-methylene-3,5-bis-trimethylsilanyloxy-cyclohex-(Z)-ylidene]-eth-(E)-ylidene]-1-[(S)-1-(3-methyl-3-trimethylsilanyloxy-butoxy)-ethyl]-octahydro-indene

(5Z,7E,1R,3S,20S)-1,3-bis(tert-butyldimethylsilyloxy)-20-(3-methyl-3-trimethylsilyloxybutyloxy)-9,10-secopregna-5,7,10⁽¹⁹⁾-triene

(5Z,7E,1S,3S,20S)-1,3-bis(tert-butyldimethylsilyloxy)-20-(3-methyl-3-trimethylsilyloxybutyloxy)-9,10-secopregna-5,7,10⁽¹⁹⁾-triene

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