(4aR,6S,10aR,11R,11aS,11bR)-6,10a,11-trihydroxy-8-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one
PubChem CID: 10784988
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| Topological Polar Surface Area | 107.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (4aR,6S,10aR,11R,11aS,11bR)-6,10a,11-trihydroxy-8-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.0 |
| Molecular Formula | C20H28O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YXLWTUIPFPTBEL-QQPVWDQJSA-N |
| Fcsp3 | 0.75 |
| Logs | -2.911 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.075 |
| Compound Name | (4aR,6S,10aR,11R,11aS,11bR)-6,10a,11-trihydroxy-8-(hydroxymethyl)-4,4,11b-trimethyl-1,2,3,4a,5,6,11,11a-octahydronaphtho[2,1-f][1]benzofuran-9-one |
| Prediction Hob Swissadme | 1.0 |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6887156000000005 |
| Inchi | InChI=1S/C20H28O6/c1-18(2)5-4-6-19(3)14(18)8-13(22)10-7-12-11(9-21)17(24)26-20(12,25)16(23)15(10)19/h7,13-16,21-23,25H,4-6,8-9H2,1-3H3/t13-,14+,15-,16+,19+,20+/m0/s1 |
| Smiles | C[C@@]12CCCC([C@H]1C[C@@H](C3=CC4=C(C(=O)O[C@]4([C@@H]([C@@H]23)O)O)CO)O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Fischeriana (Plant) Rel Props:Source_db:cmaup_ingredients