CID 16219725

Base Information

• Chemical Name: CID 16219725
• CAS No.: 36519-25-2
• Molecular Formula: C19H26 O8
• Molecular Weight: 370.44
• Hs Code.: 29329990
• European Community (EC) Number: 621-390-4
• Metabolomics Workbench ID: 133897
• Mol file: 36519-25-2.mol

Synonyms:3 alpha hydroxy-4 beta,8 alpha,15-triacetoxy-12,13-epoxytrichothec-9-ene;neosolaniol

Chemical Property of CID 16219725

Chemical Property:

• Vapor Pressure: 8.46E-13mmHg at 25°C
• Melting Point: 171.5°C
• Refractive Index: 1.4430 (estimate)
• Boiling Point: 515.9°Cat760mmHg
• PKA: 13.32±0.70(Predicted)
• Flash Point: 180.2°C
• PSA: 114.82000
• Density: 1.38g/cm³
• LogP: 0.09570
• Storage Temp.: 2-8°C
• XLogP3: -0.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 5
• Exact Mass: 382.16276778
• Heavy Atom Count: 27
• Complexity: 719

Purity/Quality:

98% ^*data from raw suppliers

Neosolaniol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T+,Xn,F
• Hazard Codes: T+,Xn,F
• Statements: 26/27/28-36-20/21/22-11
• Safety Statements: 22-36/37/39-45-36/37-16-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC2C(CC1O)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C
• Isomeric SMILES: CC1=C[C@@H]2[C@](C[C@@H]1O)(C3([C@@H]([C@H]([C@H](C34CO4)O2)O)OC(=O)C)C)COC(=O)C
• Uses: Neosolaniol is a mycotoxin produced by Fusarium species commonly found in wheat and maize.

Technology Process of CID 16219725

There total 14 articles about CID 16219725 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: 39.0%

anguidine (2270-40-8,106454-36-8,28776-47-8) → 4β,15-diacetoxyscirpene-3α,8β-diol (36519-25-2,77620-53-2)

Guidance literature:

With selenium(IV) oxide; In 1,4-dioxane; water; for 24h; Heating;

DOI:10.1021/jm00347a018

Reference yield: 33.0%

4β,15-diacetoxy-8-bromoscirpen-3α-ol (81331-38-6,81331-39-7) → 4β,15-diacetoxyscirpene-3α,8α-diol (36519-25-2,77620-53-2) + 4β,15-diacetoxyscirpene-3α,8β-diol (36519-25-2,77620-53-2)

Guidance literature:

With silver trifluoroacetate; sodium hydrogencarbonate; In tetrahydrofuran; for 48h; Ambient temperature;

DOI:10.1021/jm00347a018

Reference yield: 33.0%

4β,15-diacetoxy-8-bromoscirpen-3α-ol (81331-38-6,81331-39-7) → 4β,15-diacetoxyscirpene-3α,8α-diol (36519-25-2,77620-53-2) + 4β,15-diacetoxyscirpene-3α,8β-diol (36519-25-2,77620-53-2)

Guidance literature:

With silver trifluoroacetate; sodium hydrogencarbonate; In tetrahydrofuran; for 48h; Ambient temperature;

DOI:10.1021/jm00347a018

upstream raw materials:

4β,15-Diacetoxy-3α-hydroxy-12,13-epoxytrichothec-9-en-8-one

T-2 toxin

4β,15-diacetoxy-3α-hydroxyscirpen-8-one

4β,15-diacetoxy-8-bromoscirpen-3α-ol

Downstream raw materials:

4β,15-diacetoxyscirpene-3,8-dione

4β,15-diacetoxy-3α-hydroxyscirpen-8-one

15-acetoxy-4β-(methacryloyloxy)scirpene-3,8-dione

15-acetoxy-4β-(methacryloyloxy)scirpene-3α,8β-diol

Refernces

• 1、 Anderson, Derek W.,Black, Robin M.,Leigh, David A.,Stoddart, Fraser J.,Williams, Nancy E.. "THE FACILE CONVERSION OF T-2 TOXIN AND NEOSOLANIOL INTO ANGUIDINE". . p. 2661 - 2664. Retrieved 2007/10/02.
• 2、 Kaneko,Schmitz,Essery,Rose,Howell,O'Herron,Nachfolger,Huftalen,Bradner,Partyka,Doyle,Davies,Cundliffe. "Structural modifications of anguidin and antitumor activities of its analogues". . p. 579 - 589. Retrieved 2007/10/02.