Mooloolabene C
PubChem CID: 11994177
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| Compound Synonyms | Mooloolabene C, ((1S,4aR,4bR,6aS,7R,10aR,12aR)-7,8-diformyl-1,4a,6a-trimethyl-3,4,4b,5,6,7,10,10a,12,12a-decahydro-2H-chrysen-1-yl)methyl acetate, [(1S,4aR,4bR,6aS,7R,10aR,12aR)-7,8-diformyl-1,4a,6a-trimethyl-3,4,4b,5,6,7,10,10a,12,12a-decahydro-2H-chrysen-1-yl]methyl acetate, CHEMBL469398, 917226-05-2 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 810.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(1S,4aR,4bR,6aS,7R,10aR,12aR)-7,8-diformyl-1,4a,6a-trimethyl-3,4,4b,5,6,7,10,10a,12,12a-decahydro-2H-chrysen-1-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C26H36O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | TYAAQNFJICIASZ-XGWBYYDQSA-N |
| Fcsp3 | 0.7307692307692307 |
| Logs | -4.656 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.754 |
| Compound Name | Mooloolabene C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.261 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.261 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 412.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.877734 |
| Inchi | InChI=1S/C26H36O4/c1-17(29)30-16-24(2)11-5-12-26(4)21-10-13-25(3)20(19(21)7-9-23(24)26)8-6-18(14-27)22(25)15-28/h6-7,14-15,20-23H,5,8-13,16H2,1-4H3/t20-,21-,22-,23-,24+,25-,26+/m0/s1 |
| Smiles | CC(=O)OC[C@]1(CCC[C@]2([C@H]1CC=C3[C@@H]2CC[C@]4([C@H]3CC=C([C@@H]4C=O)C=O)C)C)C |
| Nring | 4.0 |
| 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