Basic information
- CAS
37247-87-3- Standard SMILES
COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21- InChIKey
BLGXFZZNTVWLAY-UHFFFAOYSA-N- Molecular formula
- C21H26N2O3
- Average molar mass
- 354.4 g/mol
- Monoisotopic mass
- 354.1943427
Overview
Methyl 17-hydroxy-20xi-yohimban-16-carboxylate is a methyl ester, a yohimban alkaloid and an organic heteropentacyclic compound.
Names & identifiers
- Preferred name
- Amberlite CG 400
- IUPAC
- methyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
Names & synonyms
Amberlite CG-40037247-87-3Amberlite CG 400RefChem:556882684-546-0.beta.-YohimbineIsorauhimbinmethyl 17-hydroxy-20xi-yohimban-16-carboxylateNSC407306Methyl 17-hydroxyyohimban-16-carboxylatemethyl 18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylatealpha-Yohimbine;Corynanthidine;Isoyohimbine
Show more names
(-)-beta-Yohimbine; Amsonin; Amsonine; NSC 93133; beta-Yohimbin3-Epirauwolscine; 3-epi-RauwolscineEC-YohimbineA.-YohimbineCOYNANTHINEMethyl 17-hydroxyyohimban-16-carboxylate #NSC19509Yohimbol-16.alpha.-carboxylic acid, methyl ester
Database identifiers
- CAS
37247-87-3、483-10-3、549-84-8- PubChem CID
- 2866
- DTXSID
DTXSID60859258- ChEMBL
CHEMBL1531132- ChEBI
CHEBI:48565- EC Number
- 684-546-0
- Nikkaji
- J23.898H
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 65.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 26
- Formal charge
- 0
- Complexity
- 555
Experimental & physicochemical properties
DrugsPharmaceuticals
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Amberlite CG 400
Other Safety InformationIMAP assessments - Amberlite CG 400: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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