(3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol

Base Information

• Chemical Name: (3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol
• CAS No.: 55700-58-8
• Molecular Formula: C₂₇H₄₄O₃
• Molecular Weight: 416.645
• European Community (EC) Number: 635-401-5
• Mol file: 55700-58-8.mol

Synonyms:(3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol;55700-58-8;(24S)-24,25-Dihydroxyvitamin D3;EVQ6RX7DAN;Secalciferol, (24S)-;UNII-EVQ6RX7DAN;(3beta,5Z,7E,24S)-9,10-Secocholesta-5,7,10(19)-triene-3,24,25-triol;9,10-Secocholesta-5,7,10(19)-triene-3,24,25-triol, (3beta,5Z,7E,24S)-;F84865

Chemical Property of (3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol

Chemical Property:

• Vapor Pressure: 2.03E-15mmHg at 25°C
• Boiling Point: 571.1°Cat760mmHg
• PKA: 14.67±0.29(Predicted)
• Flash Point: 241.5°C
• PSA: 60.69000
• Density: 1.06g/cm³
• LogP: 5.70470
• Storage Temp.: ?20°C
• XLogP3: 5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 416.32904526
• Heavy Atom Count: 30
• Complexity: 688

Purity/Quality:

97% ^*data from raw suppliers

(24S)-Secalciferol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T+
• Statements: 28
• Safety Statements: 28-36/37-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(CCC(C(C)(C)O)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
• Isomeric SMILES: C[C@H](CC[C@@H](C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@H](CCC3=C)O)C

Technology Process of (3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-diol

There total 43 articles about (3S,6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5R)-5-hydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptane-2,3-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:

3β-hydroxy-5-cholenoic acid (5255-17-4) → (24S)-24,25-dihydroxyvitamin D3 (40013-87-4,55700-58-8,55721-11-4,79434-72-3,81968-67-4,142864-50-4,272776-87-1)

Guidance literature:

Multi-step reaction with 9 steps

1: 1.) toluene-p-sulphonic acid, 2.) lithium aluminium hydride / 1.) benzene, room temperature, 2 h, 2.) THF, room temperature, 1 h

2: 3.26 g / pyridinium chlorochromate / CH₂Cl₂ / 3 h / Ambient temperature

3: 1.4 g / tetrahydrofuran / 3 h / Ambient temperature

4: 115.4 mg / pyridinium dichromate / CH₂Cl₂; dimethylformamide / 2 h / Ambient temperature

5: 35.8 mg / lithium aluminium hydride, ethanol, (S)-(-)-2,2'-dihydroxy-1,1'-binaphthyl / tetrahydrofuran / -90 °C

6: 49.2 mg / t-butyl hydroperoxide, VO(acac)2 / benzene / Ambient temperature

7: 11 mg / lithium aluminium hydride / tetrahydrofuran / Heating

8: 2M-aq. hydrochloric acid / methanol / Ambient temperature

With hydrogenchloride; tert.-butylhydroperoxide; lithium aluminium tetrahydride; dipyridinium dichromate; bis(acetylacetonate)oxovanadium; ethanol; (S)-[1,1']-binaphthalenyl-2,2'-diol; toluene-4-sulfonic acid; pyridinium chlorochromate; In tetrahydrofuran; methanol; dichloromethane; N,N-dimethyl-formamide; benzene;

Reference yield:

3β-(tetrahydro-2H-pyran-2-yloxy)chol-5-en-24-ol (66414-43-5) → (24S)-24,25-dihydroxyvitamin D3 (40013-87-4,55700-58-8,55721-11-4,79434-72-3,81968-67-4,142864-50-4,272776-87-1)

Guidance literature:

Multi-step reaction with 8 steps

1: 3.26 g / pyridinium chlorochromate / CH₂Cl₂ / 3 h / Ambient temperature

2: 1.4 g / tetrahydrofuran / 3 h / Ambient temperature

3: 115.4 mg / pyridinium dichromate / CH₂Cl₂; dimethylformamide / 2 h / Ambient temperature

4: 35.8 mg / lithium aluminium hydride, ethanol, (S)-(-)-2,2'-dihydroxy-1,1'-binaphthyl / tetrahydrofuran / -90 °C

5: 49.2 mg / t-butyl hydroperoxide, VO(acac)2 / benzene / Ambient temperature

6: 11 mg / lithium aluminium hydride / tetrahydrofuran / Heating

7: 2M-aq. hydrochloric acid / methanol / Ambient temperature

With hydrogenchloride; tert.-butylhydroperoxide; lithium aluminium tetrahydride; dipyridinium dichromate; bis(acetylacetonate)oxovanadium; ethanol; (S)-[1,1']-binaphthalenyl-2,2'-diol; pyridinium chlorochromate; In tetrahydrofuran; methanol; dichloromethane; N,N-dimethyl-formamide; benzene;

Reference yield:

3β-(tetrahydro-2H-pyran-2-yloxy)chol-5-en-24-al (66414-44-6) → (24S)-24,25-dihydroxyvitamin D3 (40013-87-4,55700-58-8,55721-11-4,79434-72-3,81968-67-4,142864-50-4,272776-87-1)

Guidance literature:

Multi-step reaction with 7 steps

1: 1.4 g / tetrahydrofuran / 3 h / Ambient temperature

2: 115.4 mg / pyridinium dichromate / CH₂Cl₂; dimethylformamide / 2 h / Ambient temperature

3: 35.8 mg / lithium aluminium hydride, ethanol, (S)-(-)-2,2'-dihydroxy-1,1'-binaphthyl / tetrahydrofuran / -90 °C

4: 49.2 mg / t-butyl hydroperoxide, VO(acac)2 / benzene / Ambient temperature

5: 11 mg / lithium aluminium hydride / tetrahydrofuran / Heating

6: 2M-aq. hydrochloric acid / methanol / Ambient temperature

With hydrogenchloride; tert.-butylhydroperoxide; lithium aluminium tetrahydride; dipyridinium dichromate; bis(acetylacetonate)oxovanadium; ethanol; (S)-[1,1']-binaphthalenyl-2,2'-diol; In tetrahydrofuran; methanol; dichloromethane; N,N-dimethyl-formamide; benzene;

upstream raw materials:

(1R,3aR,4S,7aR)-1-[(1R,4S)-4,5-dihydroxy-1,5-dimethylhexyl]-7a-methyl-octahydro-1H-inden-4-ol

(8β,24S)-de-A,B-cholesta-8,24,25-triol cyclic 24,25-(1-methylethylidene acetal)

(24S)-de-A,B-24,25-dihydroxycholestan-8-one cyclic 24,25-(1-methylethylidene acetal)

(3β,5Z,7E,24S)-3-[(tert-butyldimethylsilyl)oxy]-9,10-secocholesta-5,7,10(19)-triene-24,25-diol cyclic 24,25-(1-methylethylidene acetal)

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