15-Deacetylcalonectrin

Base Information

• Chemical Name: 15-Deacetylcalonectrin
• CAS No.: 38818-66-5
• Molecular Formula: C17H24O5
• Molecular Weight: 308.36946
• UNII: 95N97KTI8K
• DSSTox Substance ID: DTXSID40192079
• Metabolomics Workbench ID: 116163
• Nikkaji Number: J91.943H
• Mol file: 38818-66-5.mol

Synonyms:15-decalonectrin;15-Deacetylcalonectrin;15-Desacetylcalonectrin;UNII-95N97KTI8K;95N97KTI8K;38818-66-5;(3alpha)-12,13-Epoxytrichothec-9-ene-3,15-diol 3-acetate;15-O-deacetylcalonectrin;Trichothec-9-ene-3,15-diol, 12,13-epoxy-, 3-acetate, (3alpha)-;(3alpha)-15-hydroxy-12,13-epoxytrichothec-9-en-3-yl acetate;Trichothec-9-ene-3,15-diol, 12,13-epoxy-, 3-acetate, (3.alpha.)-;DTXSID40192079;CHEBI:157609;J91.943H;Q27271802;12,13-EPOXYTRICHOTHEC-9-ENE-3.ALPHA.,15-DIOL 3-ACETATE;3.ALPHA.-ACETOXY-15-HYDROXY-12,13-EPOXYTRICHOTHECA-9-ENE;FP0

Chemical Property of 15-Deacetylcalonectrin

Chemical Property:

• PSA: 68.29000
• LogP: 1.58330
• XLogP3: 0.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 308.16237386
• Heavy Atom Count: 22
• Complexity: 557

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2C(CC1)(C3(CC(C(C34CO4)O2)OC(=O)C)C)CO
• Isomeric SMILES: CC1=C[C@@H]2[C@](CC1)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)CO

Technology Process of 15-Deacetylcalonectrin

There total 2 articles about 15-Deacetylcalonectrin 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:

trichodiene (28624-60-4) + acetone (67-64-1) → 3-acetoxy-7,15-dihydroxy-12,13-epoxytrichothec-9-en-8-one (50722-38-8,115825-62-2) + isotrichodiol (130369-84-5) + 15-Deacetylcalonectrin (123618-93-9,38818-66-5) + 7,8-dihydroxycalonectrin (95673-99-7,99530-56-0)

Guidance literature:

In water; for 6h; Further byproducts given; Fusarium culmorum CMI 14764;

DOI:10.1039/c39900001184

Reference yield:

trichodiene (28624-60-4) → 15-Deacetylcalonectrin (123618-93-9,38818-66-5) + 7-hydroxycalonectrin (99571-98-9)

Guidance literature:

Fusarium culmorum CMI 14764;

DOI:10.1016/0031-9422(91)83621-Q

Reference yield:

15-Deacetylcalonectrin (123618-93-9,38818-66-5) + S-acetyl coenzyme A (72-89-9) → calonectrin (38818-51-8)

Guidance literature:

With recombinant TRI₃; In tris-HCl; at 30 ℃; for 1h; pH=7.0; Enzymatic reaction;

DOI:10.1271/bbb.80501

upstream raw materials:

trichodiene

acetone

Downstream raw materials:

calonectrin