6-Acetylpicropolin
PubChem CID: 441997
Connections displayed (default: 10).
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| Compound Synonyms | 6-Acetylpicropolin, 116187-56-5, C09055, AC1L9C2Q, CHEBI:2169, DTXSID10331711, Q27105570 |
|---|---|
| Topological Polar Surface Area | 122.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C24H28O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OATKJIMDMRXKBR-ATQQKGJMSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.642 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.113 |
| Compound Name | 6-Acetylpicropolin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 460.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3434910121212136 |
| Inchi | InChI=1S/C24H28O9/c1-13-19(27)20(32-15(3)26)24(12-30-14(2)25)18(5-4-7-22(24)11-31-22)23(13)9-17(33-21(23)28)16-6-8-29-10-16/h6,8,10,13,17-18,20H,4-5,7,9,11-12H2,1-3H3/t13-,17+,18-,20+,22+,23-,24+/m1/s1 |
| Smiles | C[C@@H]1C(=O)[C@@H]([C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CCC[C@]25CO5)COC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Teucrium Polium (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all