[(1S,4aR,5S,6R,6aR,11aS,11bS)-6-acetyloxy-4a,5-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
PubChem CID: 101599953
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| Topological Polar Surface Area | 106.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 791.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,4aR,5S,6R,6aR,11aS,11bS)-6-acetyloxy-4a,5-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C24H32O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DUHPHBZGBZJWBZ-FRZBIBBKSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.953 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.438 |
| Compound Name | [(1S,4aR,5S,6R,6aR,11aS,11bS)-6-acetyloxy-4a,5-dihydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 432.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8637354387096776 |
| Inchi | InChI=1S/C24H32O7/c1-12-15-8-10-29-17(15)11-16-19(12)20(31-14(3)26)21(27)24(28)22(4,5)9-7-18(23(16,24)6)30-13(2)25/h8,10,16,18-21,27-28H,1,7,9,11H2,2-6H3/t16-,18-,19-,20+,21-,23-,24+/m0/s1 |
| Smiles | CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)C(=C)[C@@H]3[C@H]([C@@H]2O)OC(=O)C)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