Foresticine
PubChem CID: 185130
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| Compound Synonyms | Foresticine, Forsticine, Longtouconitine B, 91794-15-9, 11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,8,18-tetrol, 11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo(7.7.2.12,5.01,10.03,8.013,17)nonadecane-4,5,8,18-tetrol, DTXSID10919518, 20-Ethyl-1,16-dimethoxy-4-(methoxymethyl)aconitane-6,8,13,14-tetrol |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 798.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,8,18-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C24H39NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DUPNDNNJUMHNTR-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.831 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.287 |
| Compound Name | Foresticine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 453.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 453.273 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 453.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.616571200000001 |
| Inchi | InChI=1S/C24H39NO7/c1-5-25-10-21(11-30-2)7-6-13(31-3)24-12-8-22(28)14(32-4)9-23(29,15(12)20(22)27)16(19(24)25)17(26)18(21)24/h12-20,26-29H,5-11H2,1-4H3 |
| Smiles | CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6(CC4C5C6O)O)OC)O)O)OC)COC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Forrestii (Plant) Rel Props:Source_db:cmaup_ingredients