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Molecule
(-)-Reserpine
CAS: 50-55-5 · C33H40N2O9
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50-55-5
- Molecular Formula
- C33H40N2O9
- Molecular Mass
- 608.69 g/mol
Identifiers
CAS Registry Number
50-55-5
SMILES
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChI Key
QEVHRUUCFGRFIF-MDEJGZGSSA-N
InChI
InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1
Names and Synonyms
- (-)-Reserpine Common Name
- Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3β,16β,17α,18β,20α)- Synonym
- 3β,20α-Yohimban-16β-carboxylic acid, 18β-hydroxy-11,17α-dimethoxy- methyl ester 3,4,5-trimethoxybenzoate (ester) Synonym
- 3β,20α-Yohimban-16β-carboxylic acid, 18β-hydroxy-11,17α-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate Synonym
- Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acid deriv. Synonym
- Anquil Synonym
- Banasil Synonym
- Bioserpine Synonym
- Crystoserpine Synonym
- Elserpine Synonym
- Eserpine Synonym
- Eskaserp Synonym
- Kitine Synonym
- Lemiserp Synonym
- Loweserp Synonym
- Mayserpine Synonym
- Reserpic acid methyl ester 3,4,5-trimethoxybenzoate (ester) Synonym
- Methyl reserpate 3,4,5-trimethoxybenzoate (ester) Synonym
- Quiescin Synonym
- Raucap Synonym
- Raulen Synonym
- Raurine Synonym
- Rau-sed Synonym
- Rausedil Synonym
- Rausedyl Synonym
- Rausingle Synonym
- Resercen Synonym
- Reserpamed Synonym
- Reserpex Synonym
- Reserpine Synonym
- Reserpoid Synonym
- Resine Synonym
- Respital Synonym
- Restran Synonym
- Riserpa Synonym
- Rivasin Synonym
- Roxinoid Synonym
- Sandril Synonym
- Sedaraupin Synonym
- Serfin Synonym
- Serolfia Synonym
- T-Serp Synonym
- Serpaloid Synonym
- Serpanray Synonym
- Serpasil Synonym
- Serpate Synonym
- Serpen Synonym
- Serpentina Synonym
- Serpicon Synonym
- Serpiloid Synonym
- Sertabs Synonym
- Sertina Synonym
- 3,4,5-Trimethoxybenzoyl methyl reserpate Synonym
- Vio-Serpine Synonym
- Raupasil Synonym
- Serpine (pharmaceutical) Synonym
- ENT 50146 Synonym
- Serpasil premix Synonym
- Raunervil Synonym
- Reserlor Synonym
- Sedserp Synonym
- Serpipur Synonym
- Temposerpine Synonym
- Serp-AFD Synonym
- Resercaps Synonym
- Reserpil Synonym
- Triserpin Synonym
- Rauwasedin Synonym
- Apoplon Synonym
- Serpasol Synonym
- Serpine Synonym
- Carpacil Synonym
- Hiposerpil Synonym
- Deserpine Synonym
- 11,17-Dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester Synonym
- (-)-Reserpine Synonym
- Serpasil Serpasol Synonym
- NSC 237659 Synonym
- NSC 59272 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 608.69 g/mol | CAS Common Chemistry |
| 608.6880000000004 g/mol | RDKit | |
| 608.688 g/mol | RDKit | |
| 609.696 g/mol | chempirical lib | |
| Canonical SMILES | O=C(OC1CC2CN3CCC=4C=5C=CC(OC)=CC5NC4C3CC2C(C(=O)OC)C1OC)C6=CC(OC)=C(OC)C(OC)=C6 | CAS Common Chemistry |
| InChI | InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N | CAS Common Chemistry |
| Melting Point | 264.5 °C | CAS Common Chemistry |
| Name | (-)-Reserpine | CAS Common Chemistry |
| Heavy Atom Count | 44 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 117.78000000000003 Ų | RDKit |
| 117.78 Ų | RDKit | |
| 113.76 Ų | chempirical lib | |
| LogP | 4.171100000000004 | RDKit |
| 4.1711 | RDKit | |
| Molar Refractivity | 160.68719999999962 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5152 | RDKit |
| 0.55 | chempirical lib | |
| Exact Mass | 608.27338086 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 608.69 g/mol. Edit any field — others recompute live.
