[(1R,2S,4aR,6aR,7S,10aR,11aS,11bS)-1-acetyloxy-4a,7,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate
PubChem CID: 15227227
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 940.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,2S,4aR,6aR,7S,10aR,11aS,11bS)-1-acetyloxy-4a,7,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C24H34O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VYCZHJIATCMHST-CEOQDNAZSA-N |
| Fcsp3 | 0.7916666666666666 |
| Logs | -3.79 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.865 |
| Compound Name | [(1R,2S,4aR,6aR,7S,10aR,11aS,11bS)-1-acetyloxy-4a,7,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.22 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 466.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.8464674000000008 |
| Inchi | InChI=1S/C24H34O9/c1-12(25)31-16-11-20(3,4)24(30)8-7-14-15(21(24,5)19(16)32-13(2)26)10-23(29)17(22(14,6)28)9-18(27)33-23/h9,14-16,19,28-30H,7-8,10-11H2,1-6H3/t14-,15+,16+,19+,21+,22+,23-,24-/m1/s1 |
| Smiles | CC(=O)O[C@H]1CC([C@@]2(CC[C@@H]3[C@@H]([C@]2([C@H]1OC(=O)C)C)C[C@@]4(C(=CC(=O)O4)[C@@]3(C)O)O)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