[(1S,2S,3aR,4R,4aS,4bS,6R,8S,8aS,9aR,10R,10aR)-4,8a,10-triacetyloxy-1,3a,6-trihydroxy-2,4a,6,9a-tetramethyl-2,3,4,4b,5,7,8,9,10,10a-decahydro-1H-cyclopenta[h]fluoren-8-yl] acetate
PubChem CID: 134133057
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL3908442 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1S,2S,3aR,4R,4aS,4bS,6R,8S,8aS,9aR,10R,10aR)-4,8a,10-triacetyloxy-1,3a,6-trihydroxy-2,4a,6,9a-tetramethyl-2,3,4,4b,5,7,8,9,10,10a-decahydro-1H-cyclopenta[h]fluoren-8-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C28H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HJATWWGVVLBPTA-ULQQTYCRSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -3.81 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.189 |
| Compound Name | [(1S,2S,3aR,4R,4aS,4bS,6R,8S,8aS,9aR,10R,10aR)-4,8a,10-triacetyloxy-1,3a,6-trihydroxy-2,4a,6,9a-tetramethyl-2,3,4,4b,5,7,8,9,10,10a-decahydro-1H-cyclopenta[h]fluoren-8-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 554.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.475224600000002 |
| Inchi | InChI=1S/C28H42O11/c1-13-9-27(35)20(21(13)33)22(37-15(3)30)25(7)12-28(39-17(5)32)18(26(25,8)23(27)38-16(4)31)10-24(6,34)11-19(28)36-14(2)29/h13,18-23,33-35H,9-12H2,1-8H3/t13-,18-,19-,20+,21-,22+,23+,24+,25-,26+,27+,28-/m0/s1 |
| Smiles | C[C@H]1C[C@]2([C@H]([C@H]1O)[C@H]([C@@]3(C[C@@]4([C@H]([C@@]3([C@H]2OC(=O)C)C)C[C@@](C[C@@H]4OC(=O)C)(C)O)OC(=O)C)C)OC(=O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Peplus (Plant) Rel Props:Source_db:cmaup_ingredients