[(1R,3E,5S,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate
PubChem CID: 162818132
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 742.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(1R,3E,5S,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C22H30O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MFLZXKVCHASCQI-DYTRAYGWSA-N |
| Fcsp3 | 0.6363636363636364 |
| Logs | -4.528 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.716 |
| Compound Name | [(1R,3E,5S,10R)-1-hydroxy-3,17,17-trimethyl-7-methylidene-14-oxo-15-oxatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.970157400000001 |
| Inchi | InChI=1S/C22H30O5/c1-13-6-7-16-8-9-18-19(21(16,4)5)22(25,27-20(18)24)12-14(2)11-17(10-13)26-15(3)23/h11,16-17,25H,1,6-10,12H2,2-5H3/b14-11+/t16-,17+,22-/m1/s1 |
| Smiles | C/C/1=C\[C@H](CC(=C)CC[C@@H]2CCC3=C(C2(C)C)[C@@](C1)(OC3=O)O)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Balanophora Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picris Kamtschatica (Plant) Rel Props:Source_db:cmaup_ingredients