(17R)-13-ethoxy-17-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaene-4-carbaldehyde
PubChem CID: 162964568
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 696.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (17R)-13-ethoxy-17-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaene-4-carbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C21H18O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZSLUWCMFLDGBIM-OAQYLSRUSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -5.198 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.385 |
| Compound Name | (17R)-13-ethoxy-17-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(18),3(8),4,6,11,13-hexaene-4-carbaldehyde |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 414.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.896369200000001 |
| Inchi | InChI=1S/C21H18O9/c1-5-27-15-9(3)16-18(14-13(15)20(24)30-21(14)25)28-17-10(7-22)11(26-4)6-8(2)12(17)19(23)29-16/h6-7,21,25H,5H2,1-4H3/t21-/m1/s1 |
| Smiles | CCOC1=C2C(=C3C(=C1C)OC(=O)C4=C(O3)C(=C(C=C4C)OC)C=O)[C@@H](OC2=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helleborus Niger (Plant) Rel Props:Source_db:cmaup_ingredients