[(1'S,3S,3aR,4S,5S,6'S,7'R,7aR,9'S)-7'-hydroxy-3-methoxy-7a-methyl-10'-methylidene-2',11'-dioxospiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-5-yl] acetate
PubChem CID: 162959654
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| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1'S,3S,3aR,4S,5S,6'S,7'R,7aR,9'S)-7'-hydroxy-3-methoxy-7a-methyl-10'-methylidene-2',11'-dioxospiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C23H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FEZHQZDFFFNOGI-CTYJXIDSSA-N |
| Fcsp3 | 0.782608695652174 |
| Logs | -4.089 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.394 |
| Compound Name | [(1'S,3S,3aR,4S,5S,6'S,7'R,7aR,9'S)-7'-hydroxy-3-methoxy-7a-methyl-10'-methylidene-2',11'-dioxospiro[1,3,3a,5,6,7-hexahydro-2-benzofuran-4,5'-3-oxatricyclo[7.2.1.01,6]dodecane]-5-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 434.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 434.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.192607000000001 |
| Inchi | InChI=1S/C23H30O8/c1-11-13-7-14(25)16-22(8-13,18(11)26)20(27)30-10-23(16)15(31-12(2)24)5-6-21(3)9-29-19(28-4)17(21)23/h13-17,19,25H,1,5-10H2,2-4H3/t13-,14-,15+,16-,17-,19+,21+,22+,23+/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@]2(CO[C@@H]([C@H]2[C@@]13COC(=O)[C@]45[C@H]3[C@@H](C[C@H](C4)C(=C)C5=O)O)OC)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Momordica Cochinchinensis (Plant) Rel Props:Source_db:cmaup_ingredients