13-Acetoxyanagyrine
PubChem CID: 156996
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| Compound Synonyms | 13-Acetoxyanagyrine, 77077-09-9, O-Acetylbaptifolin, Baptifoline acetate, 13-O-Acetylbaptifoline, (-)-O-Acetylbaptifoline, DTXSID50998347, CHEBI:228950, 7,14-Methano-2H,11H-dipyrido(1,2-a:1',2'-e)(1,5)diazocin-11-one,2-(acetyloxy)-1,3,4,6,7,13,14,14a-octahydro-, (2S,7R,14R,14aR)-, 2-Oxo-3,4,5,6-tetradehydrospartein-13-yl acetate, (14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-10,12-dien-4-yl) acetate |
|---|---|
| Topological Polar Surface Area | 49.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (14-oxo-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-10,12-dien-4-yl) acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C17H22N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WOXXKFZZPFAEHI-UHFFFAOYSA-N |
| Fcsp3 | 0.6470588235294118 |
| Logs | -1.297 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.911 |
| Compound Name | 13-Acetoxyanagyrine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 302.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 302.37 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1957369818181824 |
| Inchi | InChI=1S/C17H22N2O3/c1-11(20)22-14-5-6-18-9-12-7-13(16(18)8-14)10-19-15(12)3-2-4-17(19)21/h2-4,12-14,16H,5-10H2,1H3 |
| Smiles | CC(=O)OC1CCN2CC3CC(C2C1)CN4C3=CC=CC4=O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Thermopsis Lanceolata (Plant) Rel Props:Source_db:cmaup_ingredients