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Molecule
Seneciphylline N-Oxide
CAS: 38710-26-8 · C18H23NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38710-26-8
- Molecular Formula
- C18H23NO6
- Molecular Mass
- 349.38 g/mol
Identifiers
CAS Registry Number
38710-26-8
SMILES
C=C1C/C(=C/C)C(=O)O[C@@H]2CC[N+]3([O-])CC=C(COC(=O)[C@]1(C)O)[C@H]23
InChI Key
COHUFMBRBUPZPA-TUSLHEEYSA-N
InChI
InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-,19?/m1/s1
Names and Synonyms
- Seneciphylline N-Oxide 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-, 12-oxide, (3Z,6R,14aR,14bR)- Synonym
- Senecionan-11,16-dione, 13,19-didehydro-12-hydroxy-, 4-oxide Synonym
- Seneciphylline N-oxide 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-, 12-oxide, (3Z,6R,14aR,14bR)-[partial]- Synonym
- Seneciphylline oxide Synonym
- Seneciophylline N-oxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 349.38 g/mol | CAS Common Chemistry |
| 349.38300000000004 g/mol | RDKit | |
| 349.383 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2CCN3(=O)CC=C(COC(=O)C(O)(C(=C)CC1=CC)C)C23 | CAS Common Chemistry |
| InChI | InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4-/t14-,15-,18-,19?/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=COHUFMBRBUPZPA-TUSLHEEYSA-N | CAS Common Chemistry |
| Name | Seneciphylline N-oxide | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 95.89 Ų | RDKit |
| 94.06 Ų | chempirical lib | |
| LogP | 1.1254999999999997 | RDKit |
| 1.1255 | RDKit | |
| Molar Refractivity | 88.82620000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 349.15253745599995 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
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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 = 349.38 g/mol. Edit any field — others recompute live.
