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Molecule
Deserpidine
CAS: 131-01-1 · C32H38N2O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 131-01-1
- Molecular Formula
- C32H38N2O8
- Molecular Mass
- 578.66 g/mol
Identifiers
CAS Registry Number
131-01-1
SMILES
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
InChI Key
CVBMAZKKCSYWQR-WCGOZPBSSA-N
InChI
InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1
Names and Synonyms
- Deserpidine Common Name
- Yohimban-16-carboxylic acid, 17-methoxy-18-[(3,4,5-trimethoxybenzoyl)oxy]-, methyl ester, (3β,16β,17α,18β,20α)- Synonym
- 3β,20α-Yohimban-16β-carboxylic acid, 18β-hydroxy-17α-methoxy-, methyl ester, 3,4,5-trimethoxybenzoate (ester) Synonym
- Deserpidine Synonym
- Deserpidic acid, methyl ester, 3,4,5-trimethoxybenzoate Synonym
- Benz[g]indolo[2,3-a]quinolizine, yohimban-16-carboxylic acid deriv. Synonym
- Canescine Synonym
- 11-Desmethoxyreserpine Synonym
- Harmonyl Synonym
- Raunormine Synonym
- Recanescine Synonym
- Reserpidine Synonym
- 11-Demethoxyreserpine Synonym
- Deserpidin Synonym
- Recanescin Synonym
- Raunormin Synonym
- Canescin Synonym
- Deserpic acid, methyl ester, 3,4,5-trimethoxybenzoate Synonym
- NSC 72138 Synonym
- Canescine (Rauwolfia) Synonym
- (-)-Deserpidine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 578.66 g/mol | CAS Common Chemistry |
| 578.6620000000004 g/mol | RDKit | |
| 578.662 g/mol | RDKit | |
| 579.67 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Deserpidine | CAS Common Chemistry |
| Canonical SMILES | O=C(OC1CC2CN3CCC=4C=5C=CC=CC5NC4C3CC2C(C(=O)OC)C1OC)C6=CC(OC)=C(OC)C(OC)=C6 | CAS Common Chemistry |
| InChI | InChI=1S/C32H38N2O8/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3/t18-,21+,23-,26-,27+,30+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CVBMAZKKCSYWQR-WCGOZPBSSA-N | CAS Common Chemistry |
| Melting Point | 230.5 °C | CAS Common Chemistry |
| Name | Deserpidine | CAS Common Chemistry |
| Heavy Atom Count | 42 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 108.55000000000001 Ų | RDKit |
| 108.55 Ų | RDKit | |
| 104.53 Ų | chempirical lib | |
| LogP | 4.162500000000003 | RDKit |
| 4.1625 | RDKit | |
| Molar Refractivity | 154.1351999999997 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| 0.53 | chempirical lib | |
| Exact Mass | 578.2628161759999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
|---|
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 = 578.66 g/mol. Edit any field — others recompute live.
