[(3aR,4R,5S,5aS,6S,8R,8aS,9R,9aS)-9-acetyloxy-4,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (2R)-2-methylbutanoate
PubChem CID: 162981130
Connections displayed (default: 10).
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3aR,4R,5S,5aS,6S,8R,8aS,9R,9aS)-9-acetyloxy-4,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (2R)-2-methylbutanoate |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C22H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MFFGHSQBNUURJR-ZGWYANJFSA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -3.248 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.751 |
| Compound Name | [(3aR,4R,5S,5aS,6S,8R,8aS,9R,9aS)-9-acetyloxy-4,8-dihydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] (2R)-2-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 424.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5185380000000017 |
| Inchi | InChI=1S/C22H32O8/c1-7-9(2)20(26)29-13-8-14(24)22(6)16(13)11(4)17(25)18-15(10(3)21(27)30-18)19(22)28-12(5)23/h9,11,13-19,24-25H,3,7-8H2,1-2,4-6H3/t9-,11+,13+,14-,15-,16-,17-,18-,19-,22-/m1/s1 |
| Smiles | CC[C@@H](C)C(=O)O[C@H]1C[C@H]([C@@]2([C@@H]1[C@@H]([C@H]([C@H]3[C@H]([C@H]2OC(=O)C)C(=C)C(=O)O3)O)C)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cichorium Glandulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cleyera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Papaver Nudicaule (Plant) Rel Props:Source_db:cmaup_ingredients