[(1S,1'S,3'R,5S,6S,9R,10R)-3'-(hydroxymethyl)-4',4',10-trimethyl-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate
PubChem CID: 162659442
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| Compound Synonyms | CHEMBL4761737 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 714.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,1'S,3'R,5S,6S,9R,10R)-3'-(hydroxymethyl)-4',4',10-trimethyl-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MGAIQQFBYTZOLO-WURIARMESA-N |
| Fcsp3 | 0.8636363636363636 |
| Logs | -4.102 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.12 |
| Compound Name | [(1S,1'S,3'R,5S,6S,9R,10R)-3'-(hydroxymethyl)-4',4',10-trimethyl-2,11-dioxospiro[3-oxatricyclo[7.2.1.01,6]dodecane-5,2'-cyclohexane]-1'-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.978050400000001 |
| Inchi | InChI=1S/C22H32O6/c1-12-14-5-6-15-21(9-14,18(12)25)19(26)27-11-22(15)16(10-23)20(3,4)8-7-17(22)28-13(2)24/h12,14-17,23H,5-11H2,1-4H3/t12-,14-,15-,16-,17+,21+,22+/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC[C@@H]3[C@@](C2)(C1=O)C(=O)OC[C@]34[C@H](CCC([C@H]4CO)(C)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Serra (Plant) Rel Props:Source_db:cmaup_ingredients