(10S,11S)-10,11,16,16-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaene-4,12-dione
PubChem CID: 12444385
Connections displayed (default: 10).
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 705.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (10S,11S)-10,11,16,16-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaene-4,12-dione |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C22H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QOFDITUHNAYYJC-RYUDHWBXSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -5.771 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.369 |
| Compound Name | (10S,11S)-10,11,16,16-tetramethyl-6-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1,5,7,13,17-pentaene-4,12-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.458733874074075 |
| Inchi | InChI=1S/C22H24O5/c1-6-7-13-10-15(23)26-19-14-8-9-22(4,5)27-20(14)17-18(24)11(2)12(3)25-21(17)16(13)19/h8-12H,6-7H2,1-5H3/t11-,12-/m0/s1 |
| Smiles | CCCC1=CC(=O)OC2=C3C=CC(OC3=C4C(=O)[C@H]([C@@H](OC4=C12)C)C)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crocus Sieberi (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eugenia Myrcianthes (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gynochthodes Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Jacobaea Persoonii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Montanoa Karwinskii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Salix Matsudana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Strychnos Decussata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Verbena Bonariensis (Plant) Rel Props:Source_db:cmaup_ingredients