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Molecule
Gelsenicine
CAS: 82354-38-9 · C19H22N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82354-38-9
- Molecular Formula
- C19H22N2O3
- Molecular Mass
- 326.40 g/mol
Identifiers
CAS Registry Number
82354-38-9
SMILES
CCC1=N[C@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@@H]1[C@@H]2CO3
InChI Key
BIGABVPVCRHEES-NWPJSNQLSA-N
InChI
InChI=1S/C19H22N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,15,17H,3,8-10H2,1-2H3/t11-,12+,15+,17-,19+/m1/s1
Names and Synonyms
- Gelsenicine Synonym
- Spiro[3H-indole-3,7′(6′H)-[3,6]methano[3H]oxepino[4,3-b]pyrrol]-2(1H)-one, 2′-ethyl-3′a,4′,8′,8′a-tetrahydro-1-methoxy-, (3S,3′R,3′aS,6′R,8′aS)- Synonym
- Gelsedine, 4,20-didehydro- Synonym
- (3S,3′R,3′aS,6′R,8′aS)-2′-Ethyl-3′a,4′,8′,8′a-tetrahydro-1-methoxyspiro[3H-indole-3,7′(6′H)-[3,6]methano[3H]oxepino[4,3-b]pyrrol]-2(1H)-one Synonym
- Humantenmine Synonym
- Spiro[3H-indole-3,7′(6′H)-[3,6]methano[3H]oxepino[4,3-b]pyrrol]-2(1H)-one, 2′-ethyl-3′a,4′,8′,8′a-tetrahydro-9′-hydroxy-1-methoxy-, [3′R-(3′α,3′aβ,6′α,7′α,8′aβ)]- Synonym
- 4,20-Dehydrogelsedine Synonym
- Gelsenicine Synonym
- Kumantenmine Synonym
- (-)-Gelsenicine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.40 g/mol | CAS Common Chemistry |
| 326.3960000000001 g/mol | RDKit | |
| 326.396 g/mol | RDKit | |
| Canonical SMILES | O=C1N(OC)C=2C=CC=CC2C13CC4N=C(CC)C5CC3OCC45 | CAS Common Chemistry |
| InChI | InChI=1S/C19H22N2O3/c1-3-14-11-8-17-19(9-15(20-14)12(11)10-24-17)13-6-4-5-7-16(13)21(23-2)18(19)22/h4-7,11-12,15,17H,3,8-10H2,1-2H3/t11-,12+,15+,17-,19+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BIGABVPVCRHEES-NWPJSNQLSA-N | CAS Common Chemistry |
| Name | Gelsenicine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.13000000000001 Ų | RDKit |
| 51.13 Ų | RDKit | |
| 50.9 Ų | chempirical lib | |
| LogP | 2.4906000000000006 | RDKit |
| 2.4906 | RDKit | |
| Molar Refractivity | 90.08300000000004 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5789 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 326.16304256399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 326.40 g/mol. Edit any field — others recompute live.
