[(3bS,5aR,8R,9R,9aS,9bS,11aR)-9-acetyloxy-5a,9b-dihydroxy-11a-methoxy-3b,6,6,9a-tetramethyl-2,10-dioxo-4,5,7,8,9,11-hexahydronaphtho[2,1-e][1]benzofuran-8-yl] acetate
PubChem CID: 162972957
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1050.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(3bS,5aR,8R,9R,9aS,9bS,11aR)-9-acetyloxy-5a,9b-dihydroxy-11a-methoxy-3b,6,6,9a-tetramethyl-2,10-dioxo-4,5,7,8,9,11-hexahydronaphtho[2,1-e][1]benzofuran-8-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C25H34O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VUJGHSQLWAWOCJ-ADBYABRMSA-N |
| Fcsp3 | 0.76 |
| Logs | -3.849 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.05 |
| Compound Name | [(3bS,5aR,8R,9R,9aS,9bS,11aR)-9-acetyloxy-5a,9b-dihydroxy-11a-methoxy-3b,6,6,9a-tetramethyl-2,10-dioxo-4,5,7,8,9,11-hexahydronaphtho[2,1-e][1]benzofuran-8-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 494.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 494.215 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 494.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8722294000000015 |
| Inchi | InChI=1S/C25H34O10/c1-13(26)33-15-11-20(3,4)24(30)9-8-21(5)16-10-18(29)35-23(16,32-7)12-17(28)25(21,31)22(24,6)19(15)34-14(2)27/h10,15,19,30-31H,8-9,11-12H2,1-7H3/t15-,19+,21+,22+,23-,24-,25+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1CC([C@@]2(CC[C@]3(C4=CC(=O)O[C@@]4(CC(=O)[C@]3([C@]2([C@H]1OC(=O)C)C)O)OC)C)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eria Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Eucalyptus Froggattii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pistacia Mexicana (Plant) Rel Props:Source_db:cmaup_ingredients