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Basic information
- CAS
2901-66-8- Standard SMILES
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](O)[C@@H]1OC- InChIKey
MDJQWFFIUHUJSB-UQVJXISSSA-N- Molecular formula
- C23H30N2O5
- Average molar mass
- 414.5 g/mol
- Monoisotopic mass
- 414.21547206
Names & identifiers
- Preferred name
- Methyl (3beta,16beta,17alpha,18beta,20alpha)-18-hydroxy-11,17-dimethoxyyohimban-16-carboxylate
- IUPAC
- methyl (1R,15S,17R,18R,19S,20S)-17-hydroxy-6,18-dimethoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate
- English name
- methyl (3beta,16beta,17alpha,18beta,20alpha)-18-hydroxy-11,17-dimethoxyyohimban-16-carboxylate
- Molecular formula
- C23H30N2O5
- Molecular weight
- 414.4947
Names & synonyms
Methyl reserpate2901-66-8Methyl (3beta,16beta,17alpha,18beta,20alpha)-18-hydroxy-11,17-dimethoxyyohimban-16-carboxylateTIB2VC9239NSC-814643-beta,20-alpha-Yohimban-16-beta-carboxylic acid, 18-beta-hydroxy-11,17-alpha-dimethoxy-, methyl esterRefChem:925618220-792-3Reserpic Acid Methyl EsterMethyl reserpinolateReserpic acid, methyl esterNSC 81464
Show more names
Reserpine ImpurityReserpic acid methylReserpine Impurity 5Reserpine Impurity 9Reserpine Methyl EsterReserpine Impurity 9（Methyl Reserpate）(3β,20α)-18β-Hydroxy-11,17α-dimethoxyyohimban-16β-carboxylic acid methyl ester
Reserpate de methyleReserpate de methyle [French]EINECS 220-792-3UNII-TIB2VC9239NSC81464Methyle reserpateMethyl reserpate; Methyl reserpinolate; NSC 81464; (3ss,16ss,17a,18ss,20a)-18-Hydroxy-11,17-dimethoxy-yohimban-16-carboxylic Acid Methyl EsterMETHYLRESERPATE
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 84 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 30
- Formal charge
- 0
- Complexity
- 647
Physicochemical properties
- Melting point
- 244.5 °C · 244.5°C
- Boiling point
- 533.37 °C · 533.37°C (rough estimate)
- Density
- 1.2138 · 1.2138 (rough estimate)
- refractive index
- 1.63 · 1.6300 (estimate)
- storage temp.
- Refrigerator
- solubility
- Chloroform (Slightly), Dichloromethane, Dimethyl Sulfoxide, Methanol (Slightly)
- form
- Solid
- pka
- 14.03 · 14.03±0.60(Predicted)
- color
- Pale Yellow
- FDA UNII
- 2 VC9239 · TIB2VC9239
- RIDADR
- 1544 · 1544
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- ridadr
- 1544
- hazard_class
- 6.1(b)
- packing_group
- III
Chemistry & industry
Applications
UsesReserpine (R144600) derivative, an alkaloid found in Rauwolfia.
Upstream & downstream products
Downstream products
Suppliers30 total
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
上海微佳禾生物科技有限公司17502176150; 17502176150 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
Moxin Chemicals+86-17320513646 +86-17320513646 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
上海敏寒医药科技有限公司17612188245 · [email protected]
深圳摩科生化科技有限公司18627923403 · [email protected]
武汉壹加壹生物科技有限公司027-027-16602739303 16602739303 · [email protected]
Related reactions
2 records
Compound notes
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