[(1S,2R,4S,5R,9S,10S,11S,12R)-12-hydroxy-2,12-dimethyl-8-methylidene-7-oxo-3,6-dioxatetracyclo[9.3.0.02,4.05,9]tetradecan-10-yl] acetate
PubChem CID: 163096684
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 85.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 614.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,4S,5R,9S,10S,11S,12R)-12-hydroxy-2,12-dimethyl-8-methylidene-7-oxo-3,6-dioxatetracyclo[9.3.0.02,4.05,9]tetradecan-10-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C17H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BJPVHFNXISJUHL-XICOJIDRSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -3.338 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.348 |
| Compound Name | [(1S,2R,4S,5R,9S,10S,11S,12R)-12-hydroxy-2,12-dimethyl-8-methylidene-7-oxo-3,6-dioxatetracyclo[9.3.0.02,4.05,9]tetradecan-10-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 322.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2421134000000005 |
| Inchi | InChI=1S/C17H22O6/c1-7-10-12(21-8(2)18)11-9(5-6-16(11,3)20)17(4)14(23-17)13(10)22-15(7)19/h9-14,20H,1,5-6H2,2-4H3/t9-,10-,11-,12-,13+,14-,16+,17+/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@H]2[C@H]([C@H]3[C@](O3)([C@@H]4[C@@H]1[C@](CC4)(C)O)C)OC(=O)C2=C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Elephantopus Carolinianus (Plant) Rel Props:Source_db:cmaup_ingredients