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Acetylseneciphylline
CAS: 90341-45-0 | C20H25NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90341-45-0
Molecular Formula:
C20H25NO6
Molecular Mass:
375.42 g/mol
Names and Synonyms:
Acetylseneciphylline
[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)-
Senecionan-11,16-dione, 12-(acetyloxy)-13,19-didehydro-
(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
Seneciphylline acetate
O-Acetylseneciphylline
Seneciphyllinine
Acetylseneciphylline
Identifiers:
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:
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 375.42 g/mol | CAS Common Chemistry |
| 375.4210000000001 g/mol | RDKit | |
| 375.16818751999995 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 |
| LogP | 1.6836999999999995 | RDKit |
| Molar Refractivity | 96.58500000000005 | RDKit |
