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Molecule
Seneciophylline
CAS: 480-81-9 · C18H23NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 480-81-9
- Molecular Formula
- C18H23NO5
- Molecular Mass
- 333.38 g/mol
Identifiers
CAS Registry Number
480-81-9
SMILES
C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23
InChI Key
FCEVNJIUIMLVML-QPSVUOIXSA-N
InChI
InChI=1S/C18H23NO5/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/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1
Names and Synonyms
- Seneciophylline Synonym
- α-Longilobine Synonym
- Seneciphylline 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-6-methyl-5-methylene-, (3Z,6R,14aR,14bR)- Synonym
- Seneciphylline Synonym
- Senecionan-11,16-dione, 13,19-didehydro-12-hydroxy- Synonym
- (3Z,6R,14aR,14bR)-3-Ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-hydroxy-6-methyl-5-methylene[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione Synonym
- Jacodine 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-6-methyl-5-methylene-, [6R-(3Z,6R*,14aR*,14bR*)]- Synonym
- Seneciphyllin Synonym
- NSC 30622 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 333.38 g/mol | CAS Common Chemistry |
| 333.384 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2CCN3CC=C(COC(=O)C(O)(C(=C)CC1=CC)C)C32 | CAS Common Chemistry |
| InChI | InChI=1S/C18H23NO5/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/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=FCEVNJIUIMLVML-QPSVUOIXSA-N | CAS Common Chemistry |
| Melting Point | -218-217 °C | CAS Common Chemistry |
| Name | Seneciphylline | 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 | 1.1128999999999998 | RDKit |
| 1.1129 | RDKit | |
| Molar Refractivity | 87.03780000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 333.157622836 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 |
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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.
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MW = 333.38 g/mol. Edit any field — others recompute live.
