Pengitoxin

Base Information

• Chemical Name: Pengitoxin
• CAS No.: 7242-04-8
• Deprecated CAS: 27071-80-3
• Molecular Formula: C₅₁H₇₄O₁₉
• Molecular Weight: 991.137
• European Community (EC) Number: 230-645-5
• UNII: 15RPL803R9
• ChEMBL ID: CHEMBL3989807
• NCI Thesaurus Code: C166467
• Nikkaji Number: J37.068A
• Wikidata: Q27251737
• Mol file: 7242-04-8.mol

Synonyms:pengitoxin;pentaacetylgitoxin;pentaacetylgitoxin, (3beta,5beta,12beta)-isomer;pentaacetylgitoxin, (3beta,5beta,16alpha)-isomer;Pentagit

Chemical Property of Pengitoxin

Chemical Property:

• Melting Point: 151-155°
• Refractive Index: 1.557
• Boiling Point: 923.5°Cat760mmHg
• Flash Point: 254.4°C
• PSA: 233.41000
• Density: 1.3g/cm³
• LogP: 5.07210
• Water Solubility.: 11.89mg/L(temperature not stated)
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 17
• Exact Mass: 990.48243013
• Heavy Atom Count: 70
• Complexity: 2030

Purity/Quality:

99% ^*data from raw suppliers

PENGITOXIN 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CC(C5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC(=O)C)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC(=O)C)OC(=O)C)OC(=O)C
• Isomeric SMILES: C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)OC(=O)C)O[C@H]7C[C@@H]([C@@H]([C@H](O7)C)O[C@H]8C[C@@H]([C@@H]([C@H](O8)C)OC(=O)C)OC(=O)C)OC(=O)C
• Therapeutic Function: Cardiotonic

Technology Process of Pengitoxin

There total 3 articles about Pengitoxin 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:

acetic anhydride (108-24-7) → Pengitoxin (7242-04-8,51943-32-9,27071-80-3)

Guidance literature:

With pyridine;

DOI:10.1248/cpb1953.5.253

Reference yield:

pyridine (110-86-1) + acetic anhydride (108-24-7) + gitoxin (4562-36-1) → Pengitoxin (7242-04-8,51943-32-9,27071-80-3)

Guidance literature:

Verb_. 1 im Ueberschuss;

Reference yield:

→ Gitoxin-pentaacetat (7242-04-8,51943-32-9,27071-80-3)

Guidance literature:

Gitoxin, Acetanhydrid/Py./100grad/6 h;

upstream raw materials:

pyridine

acetic anhydride

gitoxin

Refernces