Mooloolaldehyde
PubChem CID: 11994179
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| Compound Synonyms | Mooloolaldehyde, [(1S,5aR,5bS,7aS,11aS,11bR,13aS,13bR)-5b-formyl-8,8,11a,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1-yl] acetate, ((1S,5aR,5bS,7aS,11aS,11bR,13aS,13bR)-5b-formyl-8,8,11a,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro(1,2-g)(2)benzofuran-1-yl) acetate, CHEMBL469616, 917226-08-5 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 814.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,5aR,5bS,7aS,11aS,11bR,13aS,13bR)-5b-formyl-8,8,11a,13a-tetramethyl-1,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[1,2-g][2]benzofuran-1-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Molecular Formula | C27H40O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ALLBSDUYSQKVMA-JVSCOPQDSA-N |
| Fcsp3 | 0.8518518518518519 |
| Logs | -5.098 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.222 |
| Compound Name | Mooloolaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 428.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.2432006000000015 |
| Inchi | InChI=1S/C27H40O4/c1-17(29)31-23-22-18(15-30-23)7-8-20-26(22,5)13-9-21-25(4)12-6-11-24(2,3)19(25)10-14-27(20,21)16-28/h15-16,19-23H,6-14H2,1-5H3/t19-,20+,21+,22+,23-,25-,26-,27+/m0/s1 |
| Smiles | CC(=O)O[C@H]1[C@H]2C(=CO1)CC[C@@H]3[C@@]2(CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C=O)C |
| 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