Mycotrienin I

Base Information

• Chemical Name: Mycotrienin I
• CAS No.: 82189-03-5
• Molecular Formula: C36H48 N2 O8
• Molecular Weight: 636.77
• Wikidata: Q27110112
• Mol file: 82189-03-5.mol

Synonyms:ansatrienin A;mycotrienin I

Chemical Property of Mycotrienin I

Chemical Property:

• Vapor Pressure: 3E-33mmHg at 25°C
• Boiling Point: 845.6°C at 760 mmHg
• Flash Point: 465.2°C
• PSA: 155.08000
• Density: 1.2g/cm³
• LogP: 5.37860
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 636.34106649
• Heavy Atom Count: 46
• Complexity: 1310

Purity/Quality:

98%Min ^*data from raw suppliers

Ansatrienin A ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(CC=CC=CC=CC(CC(=O)NC2=CC(=O)C=C(C2=O)CCC=C(C1O)C)OC)OC(=O)C(C)NC(=O)C3CCCCC3
• Isomeric SMILES: C[C@H]1[C@H](C/C=C/C=C/C=C/[C@@H](CC(=O)NC2=CC(=O)C=C(C2=O)CC/C=C(\[C@@H]1O)/C)OC)OC(=O)[C@@H](C)NC(=O)C3CCCCC3
• Uses: Ansatrienin A, isolated from a Streptomyces sp., is closely related to the cytotrienins and trienomycins. It displays potent activity against tumour cell lines and inhibits osteoclastic bone resorption. Ansatrienin A also significantly potentiates the action of several clinical anti-cancer agents.

Technology Process of Mycotrienin I

There total 39 articles about Mycotrienin I 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:

2,5-dimethoxy-3-nitrobenzaldehyde (74422-90-5) → (+)-mycotrienin I (82189-03-5)

Guidance literature:

Multi-step reaction with 19 steps

1.1: 100 percent / BH₃*THF

2.1: 80 percent / CBr₄; PPh₃

3.1: 85 percent

4.1: 100 percent / H₂ / Pd/C

5.1: 70 percent / Me₃Al / benzene

6.1: 98 percent / imidazole

7.1: LHMDS / tetrahydrofuran / -78 °C

7.2: 80 percent / tetrahydrofuran

8.1: 98 percent / Na(Hg); Na₂HPO₄

9.1: 95 percent / HF*Pyr / pyridine

10.1: 80 percent / Pyr*SO₃ / dimethylsulfoxide

11.1: 90 percent / PPTS / acetone

12.1: 70 percent / CrCl₂

13.1: Pd(MeCN)2Cl₂ / dimethylformamide; tetrahydrofuran

14.1: pTsOH / methanol

15.1: DMAP / CH₂Cl₂ / -78 °C

16.1: Et₂NH / CH₂Cl₂

17.1: BOP; Et₃N / CH₂Cl₂

18.1: CAN / tetrahydrofuran; H₂O

19.1: aq. HF / acetonitrile

With 1H-imidazole; chromium dichloride; dmap; disodium hydrogenphosphate; sodium amalgam; borane-THF; ammonium cerium(IV) nitrate; carbon tetrabromide; hydrogen fluoride; hydrogen; trimethylaluminum; sulfur trioxide pyridine complex; pyridinium p-toluenesulfonate; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; toluene-4-sulfonic acid; pyridine hydrogenfluoride; diethylamine; triethylamine; triphenylphosphine; lithium hexamethyldisilazane; dichloro bis(acetonitrile) palladium(II); palladium on activated charcoal; In tetrahydrofuran; pyridine; methanol; dichloromethane; water; dimethyl sulfoxide; N,N-dimethyl-formamide; acetone; acetonitrile; benzene; 1.1: Reduction / 2.1: Bromination / 3.1: Substitution / 4.1: Catalytic hydrogenation / 5.1: Weinreb-type amidation / 6.1: silylation / 7.1: Metallation / 7.2: Alkylation / 8.1: Reduction / 9.1: desilylation / 10.1: Parikh-Doering oxidation / 11.1: Hydrolysis / 12.1: Condensation / 13.1: Cyclization / 14.1: desilylation / 15.1: Esterification / 16.1: deacylation / 17.1: Acylation / 18.1: Oxidation / 19.1: desilylation;

DOI:10.1021/jo971793j

Reference yield:

(2,5-dimethoxy-3-nitrophenyl)methanol (198758-06-4) → (+)-mycotrienin I (82189-03-5)

Guidance literature:

Multi-step reaction with 18 steps

1.1: 80 percent / CBr₄; PPh₃

2.1: 85 percent

3.1: 100 percent / H₂ / Pd/C

4.1: 70 percent / Me₃Al / benzene

5.1: 98 percent / imidazole

6.1: LHMDS / tetrahydrofuran / -78 °C

6.2: 80 percent / tetrahydrofuran

7.1: 98 percent / Na(Hg); Na₂HPO₄

8.1: 95 percent / HF*Pyr / pyridine

9.1: 80 percent / Pyr*SO₃ / dimethylsulfoxide

10.1: 90 percent / PPTS / acetone

11.1: 70 percent / CrCl₂

12.1: Pd(MeCN)2Cl₂ / dimethylformamide; tetrahydrofuran

13.1: pTsOH / methanol

14.1: DMAP / CH₂Cl₂ / -78 °C

15.1: Et₂NH / CH₂Cl₂

16.1: BOP; Et₃N / CH₂Cl₂

17.1: CAN / tetrahydrofuran; H₂O

18.1: aq. HF / acetonitrile

With 1H-imidazole; chromium dichloride; dmap; disodium hydrogenphosphate; sodium amalgam; ammonium cerium(IV) nitrate; carbon tetrabromide; hydrogen fluoride; hydrogen; trimethylaluminum; sulfur trioxide pyridine complex; pyridinium p-toluenesulfonate; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; toluene-4-sulfonic acid; pyridine hydrogenfluoride; diethylamine; triethylamine; triphenylphosphine; lithium hexamethyldisilazane; dichloro bis(acetonitrile) palladium(II); palladium on activated charcoal; In tetrahydrofuran; pyridine; methanol; dichloromethane; water; dimethyl sulfoxide; N,N-dimethyl-formamide; acetone; acetonitrile; benzene; 1.1: Bromination / 2.1: Substitution / 3.1: Catalytic hydrogenation / 4.1: Weinreb-type amidation / 5.1: silylation / 6.1: Metallation / 6.2: Alkylation / 7.1: Reduction / 8.1: desilylation / 9.1: Parikh-Doering oxidation / 10.1: Hydrolysis / 11.1: Condensation / 12.1: Cyclization / 13.1: desilylation / 14.1: Esterification / 15.1: deacylation / 16.1: Acylation / 17.1: Oxidation / 18.1: desilylation;

DOI:10.1021/jo971793j

Reference yield:

1-(bromomethyl)-2,5-dimethoxy-3-nitrobenzene (198758-07-5) → (+)-mycotrienin I (82189-03-5)

Guidance literature:

Multi-step reaction with 17 steps

1.1: 85 percent

2.1: 100 percent / H₂ / Pd/C

3.1: 70 percent / Me₃Al / benzene

4.1: 98 percent / imidazole

5.1: LHMDS / tetrahydrofuran / -78 °C

5.2: 80 percent / tetrahydrofuran

6.1: 98 percent / Na(Hg); Na₂HPO₄

7.1: 95 percent / HF*Pyr / pyridine

8.1: 80 percent / Pyr*SO₃ / dimethylsulfoxide

9.1: 90 percent / PPTS / acetone

10.1: 70 percent / CrCl₂

11.1: Pd(MeCN)2Cl₂ / dimethylformamide; tetrahydrofuran

12.1: pTsOH / methanol

13.1: DMAP / CH₂Cl₂ / -78 °C

14.1: Et₂NH / CH₂Cl₂

15.1: BOP; Et₃N / CH₂Cl₂

16.1: CAN / tetrahydrofuran; H₂O

17.1: aq. HF / acetonitrile

With 1H-imidazole; chromium dichloride; dmap; disodium hydrogenphosphate; sodium amalgam; ammonium cerium(IV) nitrate; hydrogen fluoride; hydrogen; trimethylaluminum; sulfur trioxide pyridine complex; pyridinium p-toluenesulfonate; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; toluene-4-sulfonic acid; pyridine hydrogenfluoride; diethylamine; triethylamine; lithium hexamethyldisilazane; dichloro bis(acetonitrile) palladium(II); palladium on activated charcoal; In tetrahydrofuran; pyridine; methanol; dichloromethane; water; dimethyl sulfoxide; N,N-dimethyl-formamide; acetone; acetonitrile; benzene; 1.1: Substitution / 2.1: Catalytic hydrogenation / 3.1: Weinreb-type amidation / 4.1: silylation / 5.1: Metallation / 5.2: Alkylation / 6.1: Reduction / 7.1: desilylation / 8.1: Parikh-Doering oxidation / 9.1: Hydrolysis / 10.1: Condensation / 11.1: Cyclization / 12.1: desilylation / 13.1: Esterification / 14.1: deacylation / 15.1: Acylation / 16.1: Oxidation / 17.1: desilylation;

DOI:10.1021/jo971793j

upstream raw materials:

(+)-trienomycin A

(+)-trienomycin A

2,5-dimethoxy-3-nitrobenzaldehyde

(2,5-dimethoxy-3-nitrophenyl)methanol

Downstream raw materials:

mycotrienin II

mycotrienin II

ansatrienon A

ansatrienol A

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