Spectabiline (Senecio)

Base Information

• Chemical Name: Spectabiline (Senecio)
• CAS No.: 520-55-8
• Molecular Formula: C18H25NO7
• Molecular Weight: 367.39
• NSC Number: 89934
• Nikkaji Number: J327.993F
• Metabolomics Workbench ID: 125990
• ChEMBL ID: CHEMBL1987428
• Mol file: 520-55-8.mol

Synonyms:SPECTABILINE;520-55-8;[(1R,4R,5S,6R,16R)-6-Hydroxy-4,5,6-trimethyl-3,7-dioxo-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-en-5-yl] acetate;Spectabiline (Senecio);NSC89934;CHEMBL1987428;NSC-89934;NCI60_041997;20-Norcrotalanan-11, 13-(acetyloxy)-14,19-dihydro-12-hydroxy-, (13.alpha.,14.alpha.)-

Chemical Property of Spectabiline (Senecio)

Chemical Property:

• Vapor Pressure: 9.77E-15mmHg at 25°C
• Boiling Point: 557.2°C at 760 mmHg
• PKA: 11.93±0.60(Predicted)
• Flash Point: 290.8°C
• PSA: 102.37000
• Density: 1.32g/cm³
• LogP: 0.11610
• XLogP3: -0.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 367.16310214
• Heavy Atom Count: 26
• Complexity: 675

Purity/Quality:

98%min ^*data from raw suppliers

Spectabiline ≥98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)O
• Isomeric SMILES: C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]1(C)OC(=O)C)(C)O
• Description: This alkaloid from Ravenia spectabilis (Syn. Lemonia spectabilis) crystallizes as the monohydrate, m.p. 98~9°C. The base is slightly 1aevorotatory with [α]D ~ 5.9° (CHC13) and gives a crystalline picrate, m.p. 198°C (dec.). The structure has been derived from spectroscopic data, particularly the fragmentation pattern of the mass spectrum.

Technology Process of Spectabiline (Senecio)

There total 2 articles about Spectabiline (Senecio) 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:

monocrotaline (315-22-0) → spectabiline (520-55-8) + 12,13-diacetoxy-(13βH,14βH)-14,19-dihydro-20-nor-crotalanane-11,15-dione (25490-68-0)

Guidance literature:

With acetyl chloride;

Reference yield:

monocrotaline (315-22-0) → spectabiline (520-55-8)

Guidance literature:

With acetyl chloride;

upstream raw materials:

monocrotaline