[(1R,2S,5R,6S,7S,8R,9S,10S,11R,18R)-7-acetyloxy-9,18-dihydroxy-12,12-dimethylspiro[17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-6,2'-oxirane]-10-yl] acetate
PubChem CID: 162655472
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL4756539 |
|---|---|
| Topological Polar Surface Area | 115.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 887.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2S,5R,6S,7S,8R,9S,10S,11R,18R)-7-acetyloxy-9,18-dihydroxy-12,12-dimethylspiro[17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-6,2'-oxirane]-10-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Molecular Formula | C24H34O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SPLGNQOZRWOLLS-TWLFWWSESA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -4.414 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.851 |
| Compound Name | [(1R,2S,5R,6S,7S,8R,9S,10S,11R,18R)-7-acetyloxy-9,18-dihydroxy-12,12-dimethylspiro[17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecane-6,2'-oxirane]-10-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3646736000000006 |
| Inchi | InChI=1S/C24H34O8/c1-12(25)31-18-16-20(3,4)8-5-9-21(16)10-30-24(18,28)23-15(21)7-6-14(17(23)27)22(11-29-22)19(23)32-13(2)26/h14-19,27-28H,5-11H2,1-4H3/t14-,15+,16-,17-,18+,19-,21-,22-,23-,24-/m1/s1 |
| Smiles | CC(=O)O[C@H]1[C@H]2[C@]3(CCCC2(C)C)CO[C@]1([C@]45[C@H]3CC[C@H]([C@H]4O)[C@@]6([C@H]5OC(=O)C)CO6)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isodon Serra (Plant) Rel Props:Source_db:cmaup_ingredients