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(-)-Reserpine
CAS: 50-55-5 | C33H40N2O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50-55-5
Molecular Formula:
C33H40N2O9
Molecular Mass:
608.69 g/mol
Names and Synonyms:
(-)-Reserpine
Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3β,16β,17α,18β,20α)-
3β,20α-Yohimban-16β-carboxylic acid, 18β-hydroxy-11,17α-dimethoxy- methyl ester 3,4,5-trimethoxybenzoate (ester)
3β,20α-Yohimban-16β-carboxylic acid, 18β-hydroxy-11,17α-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate
Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acid deriv.
Anquil
Banasil
Bioserpine
Crystoserpine
Elserpine
Eserpine
Eskaserp
Kitine
Lemiserp
Loweserp
Mayserpine
Reserpic acid methyl ester 3,4,5-trimethoxybenzoate (ester)
Methyl reserpate 3,4,5-trimethoxybenzoate (ester)
Quiescin
Raucap
Raulen
Raurine
Rau-sed
Rausedil
Rausedyl
Rausingle
Resercen
Reserpamed
Reserpex
Reserpine
Reserpoid
Resine
Respital
Restran
Riserpa
Rivasin
Roxinoid
Sandril
Sedaraupin
Serfin
Serolfia
T-Serp
Serpaloid
Serpanray
Serpasil
Serpate
Serpen
Serpentina
Serpicon
Serpiloid
Sertabs
Sertina
3,4,5-Trimethoxybenzoyl methyl reserpate
Vio-Serpine
Raupasil
Serpine (pharmaceutical)
ENT 50146
Serpasil premix
Raunervil
Reserlor
Sedserp
Serpipur
Temposerpine
Serp-AFD
Resercaps
Reserpil
Triserpin
Rauwasedin
Apoplon
Serpasol
Serpine
Carpacil
Hiposerpil
Deserpine
11,17-Dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester
(-)-Reserpine
Serpasil Serpasol
NSC 237659
NSC 59272
Identifiers:
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:
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
Key Properties
Melting Point
264.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 608.69 g/mol | CAS Common Chemistry |
| 608.6880000000004 g/mol | RDKit | |
| 608.27338086 g/mol | RDKit | |
| 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 |
| LogP | 4.171100000000004 | RDKit |
| Molar Refractivity | 160.68719999999962 | RDKit |
