Bisdehydrostemoninine
PubChem CID: 11842856
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| Compound Synonyms | Bisdehydrostemoninine, (2R,3S,4R,6R)-3-ethyl-3'-methyl-11-((2S,4S)-4-methyl-5-oxooxolan-2-yl)spiro(5-oxa-10-azatricyclo(8.3.0.02,6)trideca-1(13),11-diene-4,5'-furan)-2'-one, (2R,3S,4R,6R)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]trideca-1(13),11-diene-4,5'-furan]-2'-one, CHEMBL495647 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| 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 | 6.0 |
| Iupac Name | (2R,3S,4R,6R)-3-ethyl-3'-methyl-11-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[5-oxa-10-azatricyclo[8.3.0.02,6]trideca-1(13),11-diene-4,5'-furan]-2'-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C22H27NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KKSONBBSOWYZHQ-NHYIYJRYSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.907 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.448 |
| Compound Name | Bisdehydrostemoninine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 385.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 385.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 385.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.949894857142858 |
| Inchi | InChI=1S/C22H27NO5/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/h7-8,11-12,14,17-19H,4-6,9-10H2,1-3H3/t12-,14-,17+,18-,19+,22-/m0/s1 |
| Smiles | CC[C@H]1[C@H]2[C@@H](CCCN3C2=CC=C3[C@@H]4C[C@@H](C(=O)O4)C)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