5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman

Base Information

• Chemical Name: 5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman
• CAS No.: 113-15-5
• Molecular Formula: C33H35N5O5
• Molecular Weight: 581.671
• NSC Number: 95090
• DSSTox Substance ID: DTXSID90859201
• Nikkaji Number: J1.116.744F
• Wikidata: Q110078136
• ChEMBL ID: CHEMBL1982133
• Mol file: 113-15-5.mol

Synonyms:NSC95090;5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman;Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'.alpha.)-;N-(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;C33-H35-N5-O5;Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'?)-;Ergoton-A [as succinate];CHEMBL1982133;SCHEMBL18134607;BDBM86529;DTXSID90859201;(5'-alpha)-12'-Hydroxy-2'-methyl-5'-(phenylmethyl)ergotaman-3',6',18-trione;(5'-alpha,8-alpha)-12'-Hydroxy-2'-methyl-5'-(phenylmethyl)ergotaman-3',6',18-trione;XCGSFFUVFURLIX-UHFFFAOYSA-N;NSC_3251;CAS_113-15-5;NCI60_042117;L000768;5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman #;12'-Hydroxy-2'-methyl-5'.alpha.-(phenylmethyl)ergotaman-3',6',18-trione;(5'.alpha.)-12'-Hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione;Ergotaman-3',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'.alpha.)-;WLN: T C6656 1A P GN LM CUTT & & J G1 EVM-DT B565 CO EVN HVNTJ BQ D1 G1R;N-[(2-Methyl-3,6-dioxo-5-benzyl-10b-hydroxyoctahydro-8H-oxazolo[3,2-a]pyrrolo[2,1-c]pyrazine)-2-yl]-7-methyl-4,6,6a,7,8,9-hexahydro-4,7-diazaacephenanthrylene-9-carboxamide

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Chemical Property of 5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 241-249℃
• Refractive Index: 1.743
• Boiling Point: 914.5 °C at 760 mmHg
• PKA: pKa 6.40±0.09(H2O t=24.0) (Uncertain)
• Flash Point: 506.9 °C
• PSA: 118.21000
• Density: 1.47 g/cm³
• LogP: 2.19540
• XLogP3: 2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 581.26381923
• Heavy Atom Count: 43
• Complexity: 1220

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C
• Uses: Analgesic (specific in migraine).

Technology Process of 5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman

There total 4 articles about 5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman 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:

→ ergotamine (113-15-5)

Guidance literature:

With aluminum(III) sulfate; benzene; durch Extraktion aus dem Mutterkorn, anschl. Extraktion des Ergotamins in Gegenwart von NH₃;

Reference yield:

→ 5'-benzyl-12'-hydroxy-2'-methyl-ergotamane-18,3',6'-trione (113-15-5,639-81-6,52919-20-7,52949-35-6)

Guidance literature:

Biosynthese:Agroclavin-¹⁴C in Kulturen v.Claviceps purpurea;

Reference yield:

→ 5'-benzyl-12'-hydroxy-2'-methyl-ergotamane-18,3',6'-trione (113-15-5,639-81-6,52919-20-7,52949-35-6)

Guidance literature:

Biosynthese:Agroclavin-¹⁴C in Kulturen v.Claviceps purpurea;

upstream raw materials:

ergotamine

Downstream raw materials:

ergotaminine

ergotaminine

5'α-benzyl-3,12'-dihydroxy-2'-methyl-(3β)-3H-ergotamane-2,18,3',6'-tetraone

9,10-dihydroergotamine

Refernces