[(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-10'-acetyloxy-2',5',9'-trihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-13'-yl] acetate
PubChem CID: 15215482
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| Topological Polar Surface Area | 126.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 849.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-10'-acetyloxy-2',5',9'-trihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-13'-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C24H36O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AUQZHMAOZHESTB-HWYAHSQLSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -3.378 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.802 |
| Compound Name | [(1'R,2R,2'R,3'R,5'S,8'R,9'R,10'R,13'S)-10'-acetyloxy-2',5',9'-trihydroxy-8',12',15',15'-tetramethylspiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadec-11-ene]-13'-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6022728000000015 |
| Inchi | InChI=1S/C24H36O8/c1-11-15(31-12(2)25)9-14-18(28)20-23(6,8-7-16(27)24(20)10-30-24)21(29)19(32-13(3)26)17(11)22(14,4)5/h14-16,18-21,27-29H,7-10H2,1-6H3/t14-,15-,16-,18+,19+,20-,21-,23+,24+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H]([C@@]4([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)O)CO4)O)C)O)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Equisetum Hyemale (Plant) Rel Props:Source_db:cmaup_ingredients