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Molecule
Acetylseneciphylline
CAS: 90341-45-0 · C20H25NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 90341-45-0
- Molecular Formula
- C20H25NO6
- Molecular Mass
- 375.42 g/mol
Identifiers
CAS Registry Number
90341-45-0
SMILES
C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)OC(C)=O)[C@H]23
InChI Key
CTCKXBIRQMSUIU-BYVYPXNKSA-N
InChI
InChI=1S/C20H25NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h5-6,16-17H,2,7-11H2,1,3-4H3/b14-5-/t16-,17-,20-/m1/s1
Names and Synonyms
- Acetylseneciphylline Common Name
- [1,6]Dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione, 6-(acetyloxy)-3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-methyl-5-methylene-, (3Z,6R,14aR,14bR)- Synonym
- Senecionan-11,16-dione, 12-(acetyloxy)-13,19-didehydro- Synonym
- (3Z,6R,14aR,14bR)-6-(Acetyloxy)-3-ethylidene-3,4,5,6,9,11,13,14,14a,14b-decahydro-6-methyl-5-methylene[1,6]dioxacyclododecino[2,3,4-gh]pyrrolizine-2,7-dione Synonym
- Seneciphylline acetate Synonym
- O-Acetylseneciphylline Synonym
- Seneciphyllinine Synonym
- Acetylseneciphylline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 375.42 g/mol | CAS Common Chemistry |
| 375.4210000000001 g/mol | RDKit | |
| 375.421 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2CCN3CC=C(COC(=O)C(OC(=O)C)(C(=C)CC1=CC)C)C32 | CAS Common Chemistry |
| InChI | InChI=1S/C20H25NO6/c1-5-14-10-12(2)20(4,27-13(3)22)19(24)25-11-15-6-8-21-9-7-16(17(15)21)26-18(14)23/h5-6,16-17H,2,7-11H2,1,3-4H3/b14-5-/t16-,17-,20-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CTCKXBIRQMSUIU-BYVYPXNKSA-N | CAS Common Chemistry |
| Name | Acetylseneciphylline | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 82.13999999999999 Ų | RDKit |
| 82.14 Ų | RDKit | |
| 81.91 Ų | chempirical lib | |
| LogP | 1.6836999999999995 | RDKit |
| 1.6837 | RDKit | |
| Molar Refractivity | 96.58500000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.55 | RDKit |
| Exact Mass | 375.16818751999995 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
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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 = 375.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H25NO6.
