Steganone
PubChem CID: 10982518
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| Compound Synonyms | Steganone, (-)-Steganone, CHEMBL436025, SCHEMBL9951919, NSC721155, NSC-721155, (9R,13R)-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaene-10,14-dione |
|---|---|
| Topological Polar Surface Area | 89.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (9R,13R)-3,4,5-trimethoxy-11,18,20-trioxapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,15,17(21)-hexaene-10,14-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C22H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KHXMONVQVIGKEN-KGLIPLIRSA-N |
| Fcsp3 | 0.3636363636363636 |
| Logs | -4.218 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.693 |
| Compound Name | Steganone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 412.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 412.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.189542800000001 |
| Inchi | InChI=1S/C22H20O8/c1-25-17-5-10-4-13-14(8-28-22(13)24)19(23)12-7-16-15(29-9-30-16)6-11(12)18(10)21(27-3)20(17)26-2/h5-7,13-14H,4,8-9H2,1-3H3/t13-,14+/m1/s1 |
| Smiles | COC1=C(C(=C2C(=C1)C[C@@H]3[C@H](COC3=O)C(=O)C4=CC5=C(C=C42)OCO5)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Steganotaenia Araliacea (Plant) Rel Props:Source_db:cmaup_ingredients