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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 Weight:
608.6880000000004 g/mol
Names and Synonyms:
(-)-Reserpine
NSC 59272
NSC 237659
Serpasil Serpasol
(-)-Reserpine
11,17-Dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]yohimban-16-carboxylic acid methyl ester
Deserpine
Hiposerpil
Carpacil
Serpine
Serpasol
Apoplon
Rauwasedin
Triserpin
Reserpil
Resercaps
Serp-AFD
Temposerpine
Serpipur
Sedserp
Reserlor
Raunervil
Serpasil premix
ENT 50146
Serpine (pharmaceutical)
Raupasil
Vio-Serpine
3,4,5-Trimethoxybenzoyl methyl reserpate
Sertina
Sertabs
Serpiloid
Serpicon
Serpentina
Serpen
Serpate
Serpasil
Serpanray
Serpaloid
T-Serp
Serolfia
Serfin
Sedaraupin
Sandril
Roxinoid
Rivasin
Riserpa
Restran
Respital
Resine
Reserpoid
Reserpine
Reserpex
Reserpamed
Resercen
Rausingle
Rausedyl
Rausedil
Rau-sed
Raurine
Raulen
Raucap
Quiescin
Methyl reserpate 3,4,5-trimethoxybenzoate (ester)
Reserpic acid methyl ester 3,4,5-trimethoxybenzoate (ester)
Mayserpine
Loweserp
Lemiserp
Kitine
Eskaserp
Eserpine
Elserpine
Crystoserpine
Bioserpine
Banasil
Anquil
Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acid deriv.
3β,20α-Yohimban-16β-carboxylic acid, 18β-hydroxy-11,17α-dimethoxy-, methyl ester, 3,4,5-trimethoxybenzoate
3β,20α-Yohimban-16β-carboxylic acid, 18β-hydroxy-11,17α-dimethoxy- methyl ester 3,4,5-trimethoxybenzoate (ester)
Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3β,16β,17α,18β,20α)-
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
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 608.69 g/mol | Legacy Database |
| cas-canonical-smile | O=C(OC1CC2CN3CCC=4C=5C=CC(OC)=CC5NC4C3CC2C(C(=O)OC)C1OC)C6=CC(OC)=C(OC)C(OC)=C6 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=QEVHRUUCFGRFIF-MDEJGZGSSA-N None | Legacy Database |
| cas-melting-point | 264.5 °C None | Legacy Database |
| cas-name | (-)-Reserpine None | Legacy Database |
| LogP | 4.171100000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 608.6880000000004 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 608.27338086 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 44 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 10 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 8 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 3 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 117.78000000000003 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 160.68719999999962 | RDKit |
