[(1S,3S,4aR,5S,6S,6aR,11aS,11bS)-1,5,6-triacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3-yl] acetate
PubChem CID: 162990991
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| Topological Polar Surface Area | 139.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3S,4aR,5S,6S,6aR,11aS,11bS)-1,5,6-triacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C28H36O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLLFBEMGGFOMJL-QEWPIGGMSA-N |
| Fcsp3 | 0.6428571428571429 |
| Logs | -3.392 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.547 |
| Compound Name | [(1S,3S,4aR,5S,6S,6aR,11aS,11bS)-1,5,6-triacetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.231 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 532.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.311601621052634 |
| Inchi | InChI=1S/C28H36O10/c1-13-18-9-10-34-20(18)11-19-23(13)24(37-16(4)31)25(38-17(5)32)28(33)26(6,7)21(35-14(2)29)12-22(27(19,28)8)36-15(3)30/h9-10,19,21-25,33H,1,11-12H2,2-8H3/t19-,21-,22-,23-,24-,25-,27-,28+/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H](C([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=C)[C@@H]3[C@@H]([C@@H]2OC(=O)C)OC(=O)C)C)O)(C)C)OC(=O)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