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Molecule
Senecionine
CAS: 130-01-8 · C18H25NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 130-01-8
- Molecular Formula
- C18H25NO5
- Molecular Mass
- 335.40 g/mol
Identifiers
CAS Registry Number
130-01-8
SMILES
C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23
InChI Key
HKODIGSRFALUTA-JTLQZVBZSA-N
InChI
InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1
Names and Synonyms
- Senecionine Synonym
- [1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-5,6-dimethyl-, (3Z,5R,6R,14aR,14bR)- Synonym
- Senecionine Synonym
- Senecionan-11,16-dione, 12-hydroxy- Synonym
- (3Z,5R,6R,14aR,14bR)-3-Ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-5,6-dimethyl[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione Synonym
- Aureine Synonym
- Senecionin Synonym
- (-)-Senecionine Synonym
- [1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, 3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-5,6-dimethyl-, [5R-(3Z,5R*,6R*,14aR*,14bR*)]- Synonym
- NSC 89935 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 335.40 g/mol | CAS Common Chemistry |
| 335.40000000000003 g/mol | RDKit | |
| 335.4 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.266 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Senecionine | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2CCN3CC=C(COC(=O)C(O)(C)C(C)CC1=CC)C32 | CAS Common Chemistry |
| InChI | InChI=1S/C18H25NO5/c1-4-12-9-11(2)18(3,22)17(21)23-10-13-5-7-19-8-6-14(15(13)19)24-16(12)20/h4-5,11,14-15,22H,6-10H2,1-3H3/b12-4-/t11-,14-,15-,18-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=HKODIGSRFALUTA-JTLQZVBZSA-N | CAS Common Chemistry |
| Melting Point | 236 °C | CAS Common Chemistry |
| Name | (-)-Senecionine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 76.07 Ų | RDKit |
| 75.84 Ų | chempirical lib | |
| LogP | 1.1927999999999999 | RDKit |
| 1.1928 | RDKit | |
| Molar Refractivity | 87.06180000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 335.1732729 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 335.40 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H25NO5.
