Maistemonine
PubChem CID: 6426911
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| Compound Synonyms | Maistemonine, (-)-Maistemonine, (1R,4S,13S)-4'-methoxy-3',11-dimethyl-4-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione, (1R,4S,13S)-4'-methoxy-3',11-dimethyl-4-((2S,4S)-4-methyl-5-oxooxolan-2-yl)spiro(5-azatricyclo(8.3.0.01,5)tridec-10-ene-13,5'-furan)-2',12-dione, MLS002473327, CHEMBL1394235, HMS2213J09, NCGC00247570-01, SMR001397404 |
|---|---|
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 919.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4S,13S)-4'-methoxy-3',11-dimethyl-4-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-azatricyclo[8.3.0.01,5]tridec-10-ene-13,5'-furan]-2',12-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C23H29NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SKYPPFSYUDCEQR-IGDIMQITSA-N |
| Fcsp3 | 0.6956521739130435 |
| Logs | -4.646 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.204 |
| Compound Name | Maistemonine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 415.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 415.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 415.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5251132000000016 |
| Inchi | InChI=1S/C23H29NO6/c1-12-11-17(29-20(12)26)16-8-9-22-15(7-5-6-10-24(16)22)13(2)18(25)23(22)19(28-4)14(3)21(27)30-23/h12,16-17H,5-11H2,1-4H3/t12-,16-,17-,22+,23+/m0/s1 |
| Smiles | C[C@H]1C[C@H](OC1=O)[C@@H]2CC[C@@]34N2CCCCC3=C(C(=O)[C@@]45C(=C(C(=O)O5)C)OC)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