(4aR,5S,6R,6aS,7S,11aS,11bR)-4a,5,6,7-tetrahydroxy-4,4,7,11b-tetramethyl-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-1-one
PubChem CID: 21679155
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| Topological Polar Surface Area | 111.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 634.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4aR,5S,6R,6aS,7S,11aS,11bR)-4a,5,6,7-tetrahydroxy-4,4,7,11b-tetramethyl-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.0 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DJANTOIZZWTJKS-BNXXDBSHSA-N |
| Fcsp3 | 0.75 |
| Logs | -3.437 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.237 |
| Compound Name | (4aR,5S,6R,6aS,7S,11aS,11bR)-4a,5,6,7-tetrahydroxy-4,4,7,11b-tetramethyl-3,5,6,6a,11,11a-hexahydro-2H-naphtho[2,1-f][1]benzofuran-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 364.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 364.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2670232923076927 |
| Inchi | InChI=1S/C20H28O6/c1-17(2)7-5-13(21)18(3)11-9-12-10(6-8-26-12)19(4,24)14(11)15(22)16(23)20(17,18)25/h6,8,11,14-16,22-25H,5,7,9H2,1-4H3/t11-,14-,15+,16-,18-,19+,20+/m0/s1 |
| Smiles | C[C@@]12[C@H]3CC4=C(C=CO4)[C@@]([C@@H]3[C@H]([C@@H]([C@]1(C(CCC2=O)(C)C)O)O)O)(C)O |
| 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