Mooloolabene E
PubChem CID: 11994181
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| Compound Synonyms | Mooloolabene E, ((1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro(1,2-g)(2)benzofuran-1-yl) acetate, [(1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate, CHEMBL469399, 917226-07-4 |
|---|---|
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 777.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,5aR,7aS,11aS,11bR,13aS,13bR)-8,8,11a,13a-tetramethyl-3,5,5a,7,7a,9,10,11,11b,12,13,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 5.8 |
| Molecular Formula | C26H38O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FUWJINVJERRROR-LMZXXRHXSA-N |
| Fcsp3 | 0.8076923076923077 |
| Logs | -6.841 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.793 |
| Compound Name | Mooloolabene E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.282 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 398.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.808039400000002 |
| Inchi | InChI=1S/C26H38O3/c1-16(27)29-23-22-17(15-28-23)7-9-19-18-8-10-21-24(2,3)12-6-13-25(21,4)20(18)11-14-26(19,22)5/h7-8,19-23H,6,9-15H2,1-5H3/t19-,20-,21-,22+,23-,25+,26-/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@H]2C(=CC[C@@H]3[C@@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)CO1 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Retusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all