(23S)-26,26,26,27,27,27-hexafluoro-1alpha,23,25-trihydroxyvitamin D3/(23S)-26,26,26,27,27,27-hexafluoro-1alpha,23,25-trihydroxycholecalciferol

Base Information

Chemical Name:(23S)-26,26,26,27,27,27-hexafluoro-1alpha,23,25-trihydroxyvitamin D3/(23S)-26,26,26,27,27,27-hexafluoro-1alpha,23,25-trihydroxycholecalciferol
CAS No.:114489-80-4
Molecular Formula:C27H38 F6 O4
Molecular Weight:540.58
Hs Code.:
UNII:8U88AU88IK
DSSTox Substance ID:DTXSID401098488
Metabolomics Workbench ID:35641
Mol file:114489-80-4.mol

(23S)-26,26,26,27,27,27-hexafluoro-1alpha,23,25-trihydroxyvitamin D3/(23S)-26,26,26,27,27,27-hexafluoro-1alpha,23,25-trihydroxycholecalciferol

Synonyms:(23S)-26,26,26,27,27,27-hexafluoro-1alpha,23,25-trihydroxyvitamin D3 / (23S)-26,26,26,27,27,27-hexafluoro-1alpha,23,25-trihydroxycholecalciferol;(5Z,7E)-(1S,3R,23S)-26,26,26,27,27,27-hexafluoro-9,10-seco-5,7,10(19)-cholestatriene-1,3,23,25-tetrol;8U88AU88IK;ST232;(1R,3S,5Z)-5-((2E)-2-((1R,3AS,7AR)-OCTAHYDRO-7A-METHYL-1-((1R,3S)-6,6,6-TRIFLUORO-3,5-DIHYDROXY-1-METHYL-5-(TRIFLUOROMETHYL)HEXYL)-3H-INDEN-3-YLIDENE)ETHYLIDENE)-4-METHYLENE-1,3-CYCLOHEXANEDIOL;(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-Octahydro-7a-methyl-1-[(1R,3S)-6,6,6-trifluoro-3,5-dihydroxy-1-methyl-5-(trifluoromethyl)hexyl]-3H-inden-3-ylidene]ethylidene]-4-methylene-1,3-cyclohexanediol;SCHEMBL8394353;DTXSID401098488;LMST03020090;SM 10193;1,3-CYCLOHEXANEDIOL, 5-((2E)-2-((1R,3AS,7AR)-OCTAHYDRO-7A-METHYL-1-((1R,3S)-6,6,6-TRIFLUORO-3,5-DIHYDROXY-1-METHYL-5-(TRIFLUOROMETHYL)HEXYL)-3H-INDEN-3-YLIDENE)ETHYLIDENE)-4-METHYLENE-, (1R,3S,5Z)-;9,10-SECOCHOLESTA-5,7,10(19)-TRIENE-1,3,23,25-TETROL, 26,26,26,27,27,27-HEXAFLUORO-, (1.ALPHA.,3.BETA.,5Z,7E,23S)-

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Chemical Property of (23S)-26,26,26,27,27,27-hexafluoro-1alpha,23,25-trihydroxyvitamin D3/(23S)-26,26,26,27,27,27-hexafluoro-1alpha,23,25-trihydroxycholecalciferol

Chemical Property:

Vapor Pressure:4.61E-17mmHg at 25°C
Boiling Point:603.1°Cat760mmHg
Flash Point:318.6°C
PSA：80.92000
Density:1.28g/cm³
LogP:5.76030
XLogP3:5.4
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:10
Rotatable Bond Count:6
Exact Mass:540.26742866
Heavy Atom Count:37
Complexity:894

Purity/Quality:

Safty Information:

Pictogram(s):
Hazard Codes:

MSDS Files:: SDS file from LookChem

Useful:

Canonical SMILES:CC(CC(CC(C(F)(F)F)(C(F)(F)F)O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C
Isomeric SMILES:C[C@H](C[C@@H](CC(C(F)(F)F)(C(F)(F)F)O)O)[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

Technology Process of (23S)-26,26,26,27,27,27-hexafluoro-1alpha,23,25-trihydroxyvitamin D3/(23S)-26,26,26,27,27,27-hexafluoro-1alpha,23,25-trihydroxycholecalciferol

There total 11 articles about (23S)-26,26,26,27,27,27-hexafluoro-1alpha,23,25-trihydroxyvitamin D3/(23S)-26,26,26,27,27,27-hexafluoro-1alpha,23,25-trihydroxycholecalciferol 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: 89.0%

: 167893-01-8
1α,3β-bis[(t-butyldimethylsilyl)oxy]-26,26,26,27,27,27-hexafluoro-9,10-secocholesta-5(Z),7(E),10(19)-trien-23(S),25-diol

: 114489-80-4
ST₂₃₂

Guidance literature:: With methanesulfonic acid; In methanol; at 20 ℃; for 1h;
DOI:10.1016/S0968-0896(00)00106-1

Reference yield:

: 143884-24-6
(5E,7E,20S)-3β-(tert-butyldimethylsilyloxy)-20-(p-tolylsulfonyloxymethyl)-9,10-seco-5,7,10(19)-pregnatriene

: 114489-80-4
ST₂₃₂

Guidance literature:: Multi-step reaction with 10 steps

1: 70 percent / dimethylsulfoxide / 0.5 h / 90 °C

2: 54 percent / DIBALH / tetrahydrofuran; hexane / -70 - 20 °C

3: 54 percent / diethyl ether / 0.17 h / 20 °C

4: 78 percent / TPAP; NMO; 4A MS / CH₂Cl₂ / 0.25 h / 20 °C

5: 41 percent / SeO₂ / CH₂Cl₂; methanol / 2 h / Heating

6: 89 percent / imidazole / dimethylformamide / 3 h / 20 °C

7: 72 percent / Et₃N; anthracene / toluene / 1 h / Irradiation

8: 82 percent / LiN(TMS)2 / tetrahydrofuran; hexane / 0.5 h / -70 °C

9: 32 percent / NaBH₄ / tetrahydrofuran; methanol / 0.17 h / -10 °C

10: 89 percent / MsOH / methanol / 1 h / 20 °C

With 1H-imidazole; sodium tetrahydroborate; selenium(IV) oxide; N-methyl-2-indolinone; tetrapropylammonium perruthennate; methanesulfonic acid; anthracene; diisobutylaluminium hydride; triethylamine; lithium hexamethyldisilazane; In tetrahydrofuran; methanol; diethyl ether; hexane; dichloromethane; dimethyl sulfoxide; N,N-dimethyl-formamide; toluene; 1: Substitution / 2: Reduction / 3: Grignard reaction / 4: Oxidation / 5: Oxidation / 6: Substitution / 7: Isomerization / 8: Condensation / 9: Reduction / 10: desilylation;
DOI:10.1016/S0968-0896(00)00106-1

Reference yield:

: 167892-93-5
3β-[(t-butyldimethylsilyl)oxy]-20(S)-(formylmethyl)-9,10-secopregna-5(E),7(E),10(19)-triene

: 114489-80-4
ST₂₃₂

Guidance literature:: Multi-step reaction with 8 steps

1: 54 percent / diethyl ether / 0.17 h / 20 °C

2: 78 percent / TPAP; NMO; 4A MS / CH₂Cl₂ / 0.25 h / 20 °C

3: 41 percent / SeO₂ / CH₂Cl₂; methanol / 2 h / Heating

4: 89 percent / imidazole / dimethylformamide / 3 h / 20 °C

5: 72 percent / Et₃N; anthracene / toluene / 1 h / Irradiation

6: 82 percent / LiN(TMS)2 / tetrahydrofuran; hexane / 0.5 h / -70 °C

7: 32 percent / NaBH₄ / tetrahydrofuran; methanol / 0.17 h / -10 °C

8: 89 percent / MsOH / methanol / 1 h / 20 °C

With 1H-imidazole; sodium tetrahydroborate; selenium(IV) oxide; N-methyl-2-indolinone; tetrapropylammonium perruthennate; methanesulfonic acid; anthracene; triethylamine; lithium hexamethyldisilazane; In tetrahydrofuran; methanol; diethyl ether; hexane; dichloromethane; N,N-dimethyl-formamide; toluene; 1: Grignard reaction / 2: Oxidation / 3: Oxidation / 4: Substitution / 5: Isomerization / 6: Condensation / 7: Reduction / 8: desilylation;
DOI:10.1016/S0968-0896(00)00106-1