(1S,4S,8R,9R,12S,13S,14R,16S)-9-ethoxy-14-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione
PubChem CID: 162980693
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4S,8R,9R,12S,13S,14R,16S)-9-ethoxy-14-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C22H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NTFNONFOLQQJBP-YOUWFLLPSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -4.706 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.528 |
| Compound Name | (1S,4S,8R,9R,12S,13S,14R,16S)-9-ethoxy-14-hydroxy-7,7-dimethyl-17-methylidene-3,10-dioxapentacyclo[14.2.1.01,13.04,12.08,12]nonadecane-2,18-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.622051200000002 |
| Inchi | InChI=1S/C22H30O6/c1-5-26-18-16-20(3,4)7-6-14-22(16,10-27-18)15-13(23)8-12-9-21(15,19(25)28-14)17(24)11(12)2/h12-16,18,23H,2,5-10H2,1,3-4H3/t12-,13-,14+,15-,16-,18-,21+,22+/m1/s1 |
| Smiles | CCO[C@H]1[C@H]2[C@@]3(CO1)[C@H](CCC2(C)C)OC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rabdosia Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients