Reserpine-d9
Basic information
- CAS
84759-11-5- Standard SMILES
[2H]C([2H])([2H])Oc1cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@H](C(=O)OC)[C@H]2OC)cc(OC([2H])([2H])[2H])c1OC([2H])([2H])[2H]- InChIKey
QEVHRUUCFGRFIF-QXCASUSISA-N- Molecular formula
- C33H40N2O9
- Average molar mass
- 617.7 g/mol
- Monoisotopic mass
- 617.32987157
Names & identifiers
- Preferred name
- Reserpine-d9
- IUPAC
- methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[3,4,5-tris(trideuteriomethoxy)benzoyl]oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
- English name
- Reserpine-d9
- Molecular formula
- C33H40N2O9
- Molecular weight
- 608.69
Names & synonyms
Reserpine-d984759-11-5Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-[[3,4,5-tri(methoxy-d3)benzoyl]oxy]-, methyl ester, (3ss,16ss,17a,18ss,20a)- (9CI); Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acid deriv.orb2300229orb3025130HY-N0480STMID-0075DTXSID80858364CS-0203274G14208(3|A,16|A,17|A,18|A,20|A)-Reserpine-(3',4',5'-trimethoxy-d9), VETRANAL(TM), analytical standard
Show more names
D9-Reserpine[2H9]-ReserpineReserpine-D9 (Standard)QEVHRUUCFGRFIF-QXCASUSISA-NReserpine-(3′,4′,5′-trimethoxy-d9)(3β,16β,17α,18β,20α)-11,17-Dimethoxy-18-[[3,4,5-tri(methoxy-d3)benzoyl]oxy]yohimban-16-carboxylic acid methylester
Methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-({3,4,5-tris[(~2~H_3_)methyloxy]benzoyl}oxy)yohimban-16-carboxylateMethyl 11,17alpha-dimethoxy-18beta-({3,4,5-tris[(~2~H_3_)methyloxy]benzoyl}oxy)-3beta,20alpha-yohimban-16beta-carboxylate
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 10
- Heavy atoms
- 44
- Formal charge
- 0
- Complexity
- 1,000
Physicochemical properties
- Melting point
- 218 °C · >218°C (dec.)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Methanol (Slightly, Heated, Sonicated)
- form
- Solid
- color
- Off-White to Pale Brown
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332
- Precautionary statements
- 261 · P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 36 · 36/37
- WGK Germany
- 3 · 3
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
H302+H312+H332 (97.4%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, 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
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36/37
- Hazard statements
- H302+H312+H332
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
Chemistry & industry
Applications
UsesLabelled Reserpine (R144600). An indole alkaloid found in Rauwolfia serpentina. Inhibits vesicular uptake of catecholamines and serotonin. Reserpine is reasonably anticipated to be a human carcinogen. Antihypertensive.
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Compound notes
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