Stemonine
PubChem CID: 155331
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| Compound Synonyms | Stemonine, 69772-72-1, 3-ethyl-3'-methyl-11-(4-methyl-5-oxooxolan-2-yl)spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one, Spiro(furan-2(5H),2'-(2H)-furo(3,2-c)pyrrolo(1,2-a)azepin)-5-one, 1'-ethyl-1',3'a,4',5',6',8',9',10',10'a,10'b-decahydro-4-methyl-8'-(tetrahydro-4-methyl-5-oxo-2-furanyl)-, 3-ethyl-3'-methyl-11-(4-methyl-5-oxooxolan-2-yl)spiro(5-oxa-10-azatricyclo(8.3.0.02,6)tridecane-4,5'-furan)-2'-one, DTXSID50989952, 1'-Ethyl-4-methyl-8'-(4-methyl-5-oxooxolan-2-yl)-1',3'a,4',5',6',8',9',10',10'a,10'b-decahydro-5H-spiro[furan-2,2'-furo[3,2-c]pyrrolo[1,2-a]azepin]-5-one, 27498-90-4 |
|---|---|
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-ethyl-3'-methyl-11-(4-methyl-5-oxooxolan-2-yl)spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridecane-4,5'-furan]-2'-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.4 |
| Molecular Formula | C22H31NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UINUUSQOLRQGNF-UHFFFAOYSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -3.175 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.401 |
| Compound Name | Stemonine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 389.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 389.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 389.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.258550400000001 |
| Inchi | InChI=1S/C22H31NO5/c1-4-14-19-16-8-7-15(18-10-12(2)20(24)26-18)23(16)9-5-6-17(19)27-22(14)11-13(3)21(25)28-22/h11-12,14-19H,4-10H2,1-3H3 |
| Smiles | CCC1C2C3CCC(N3CCCC2OC14C=C(C(=O)O4)C)C5CC(C(=O)O5)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Stemona Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients