Stegonate A
PubChem CID: 44584437
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| Compound Synonyms | stegonate A, methyl (9S,10R)-3,4,10-trimethoxy-15,17-dioxatetracyclo(10.7.0.02,7.014,18)nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate, methyl (9S,10R)-3,4,10-trimethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate, CHEMBL458916 |
|---|---|
| Topological Polar Surface Area | 72.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 569.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | methyl (9S,10R)-3,4,10-trimethoxy-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2(7),3,5,12,14(18)-hexaene-9-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C22H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WPIHHLHYVKYFDK-DOTOQJQBSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.762 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.277 |
| Compound Name | Stegonate A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 400.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.428254296551725 |
| Inchi | InChI=1S/C22H24O7/c1-24-16-6-5-12-7-15(22(23)27-4)17(25-2)8-13-9-18-19(29-11-28-18)10-14(13)20(12)21(16)26-3/h5-6,9-10,15,17H,7-8,11H2,1-4H3/t15-,17+/m0/s1 |
| Smiles | CO[C@@H]1CC2=CC3=C(C=C2C4=C(C[C@@H]1C(=O)OC)C=CC(=C4OC)OC)OCO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Steganotaenia Araliacea (Plant) Rel Props:Source_db:cmaup_ingredients