Mooloolabene B
PubChem CID: 11994180
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| Compound Synonyms | Mooloolabene B, CHEMBL472502, (1S,4aR,6aS,10aS,10bR,12aS)-7,7,10a,12a-tetramethyl-4,4a,6,6a,8,9,10,10b,11,12-decahydro-1H-chrysene-1,2-dicarbaldehyde, 917226-04-1 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 684.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,4aR,6aS,10aS,10bR,12aS)-7,7,10a,12a-tetramethyl-4,4a,6,6a,8,9,10,10b,11,12-decahydro-1H-chrysene-1,2-dicarbaldehyde |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C24H34O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZUQQZYOCHBYEJX-AIGJZXDYSA-N |
| Fcsp3 | 0.75 |
| Logs | -5.581 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.294 |
| Compound Name | Mooloolabene B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 354.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 354.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.238810800000001 |
| Inchi | InChI=1S/C24H34O2/c1-22(2)11-5-12-24(4)19-10-13-23(3)18(17(19)7-9-21(22)24)8-6-16(14-25)20(23)15-26/h6-7,14-15,18-21H,5,8-13H2,1-4H3/t18-,19-,20+,21-,23-,24+/m0/s1 |
| Smiles | C[C@]12CCCC([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