(1R,2S,3S,5R,8S,10S,11S,12R)-5-(furan-3-yl)-10,12-dihydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione
PubChem CID: 162961158
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 106.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 734.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1R,2S,3S,5R,8S,10S,11S,12R)-5-(furan-3-yl)-10,12-dihydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C20H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DONJVJVFKRSFIY-LQIYUZBPSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.223 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.321 |
| Compound Name | (1R,2S,3S,5R,8S,10S,11S,12R)-5-(furan-3-yl)-10,12-dihydroxy-3,11-dimethyl-6,14-dioxatetracyclo[10.2.2.02,11.03,8]hexadec-15-ene-7,13-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9756488370370375 |
| Inchi | InChI=1S/C20H22O7/c1-18-8-13(10-4-6-25-9-10)26-16(22)11(18)7-14(21)19(2)15(18)12-3-5-20(19,24)17(23)27-12/h3-6,9,11-15,21,24H,7-8H2,1-2H3/t11-,12-,13-,14+,15+,18-,19-,20+/m1/s1 |
| Smiles | C[C@@]12C[C@@H](OC(=O)[C@H]1C[C@@H]([C@@]3([C@H]2[C@H]4C=C[C@@]3(C(=O)O4)O)C)O)C5=COC=C5 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Yuko (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Magnolia Ovata (Plant) Rel Props:Source_db:cmaup_ingredients