17,18-Dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),5,10,15,17,19-octaene-13,22-dione
PubChem CID: 135019234
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 80.3 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 812.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17,18-dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),5,10,15,17,19-octaene-13,22-dione |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C23H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NWWVDLRRSGQBKO-UHFFFAOYSA-N |
| Fcsp3 | 0.217391304347826 |
| Logs | -6.353 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.149 |
| Compound Name | 17,18-Dimethoxy-7,7-dimethyl-2,8,21-trioxapentacyclo[12.8.0.03,12.04,9.015,20]docosa-1(14),3(12),4(9),5,10,15,17,19-octaene-13,22-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 406.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.040418000000002 |
| Inchi | InChI=1S/C23H18O7/c1-23(2)8-7-11-14(30-23)6-5-12-19(24)18-13-9-16(26-3)17(27-4)10-15(13)28-22(25)21(18)29-20(11)12/h5-10H,1-4H3 |
| Smiles | CC1(C=CC2=C(O1)C=CC3=C2OC4=C(C3=O)C5=CC(=C(C=C5OC4=O)OC)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Cretica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cordia Americana (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Eupatorium Riparium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Geum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Glycosmis Montana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Luffa Operculata (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pedicularis Semitorta (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Scopolia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients