(17S)-13,17-dihydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
PubChem CID: 1711964
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (17S)-13,17-dihydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C19H14O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SKCUFZLDTAYNBZ-IBGZPJMESA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.645 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.002 |
| Compound Name | (17S)-13,17-dihydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.064 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.064 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 386.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7873772571428574 |
| Inchi | InChI=1S/C19H14O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4-5,19,21,24H,1-3H3/t19-/m0/s1 |
| Smiles | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C4=C(C(=C3C)O)C(=O)O[C@@H]4O)C=O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apium Leptophyllum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Helleborus Niger (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lagopsis Supina (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ocimum Gratissimum (Plant) Rel Props:Source_db:cmaup_ingredients