Stemoenonine
PubChem CID: 24896938
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| Compound Synonyms | stemoenonine, (1S,2S,3S,4R,6R)-3-ethyl-1-hydroxy-3'-methyl-11-((2S,4S)-4-methyl-5-oxooxolan-2-yl)spiro(5-oxa-10-azatricyclo(8.3.0.02,6)tridec-11-ene-4,5'-furan)-2',13-dione, (1S,2S,3S,4R,6R)-3-ethyl-1-hydroxy-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridec-11-ene-4,5'-furan]-2',13-dione, CHEMBL521126, 1028708-16-8 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 894.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,2S,3S,4R,6R)-3-ethyl-1-hydroxy-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]tridec-11-ene-4,5'-furan]-2',13-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C22H27NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IBSIXTBWRINYOT-AHIFVVERSA-N |
| Fcsp3 | 0.6818181818181818 |
| Logs | -4.082 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.467 |
| Compound Name | Stemoenonine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 417.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 417.179 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 417.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.405039600000001 |
| Inchi | InChI=1S/C22H27NO7/c1-4-13-18-15(29-21(13)10-12(3)20(26)30-21)6-5-7-23-14(9-17(24)22(18,23)27)16-8-11(2)19(25)28-16/h9-11,13,15-16,18,27H,4-8H2,1-3H3/t11-,13-,15+,16-,18-,21-,22+/m0/s1 |
| Smiles | CC[C@H]1[C@H]2[C@@H](CCCN3[C@]2(C(=O)C=C3[C@@H]4C[C@@H](C(=O)O4)C)O)O[C@]15C=C(C(=O)O5)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients