17beta-Hydroxy-28-norolean-12-ene-3,16-dione
PubChem CID: 102067273
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| Compound Synonyms | CHEMBL4799170, DTXSID201273452, 81426-90-6, 17-Hydroxy-28-norolean-12-ene-3,16-dione, 17beta-hydroxy-28-norolean-12-ene-3,16-dione |
|---|---|
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 911.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (4aR,6aR,6bS,8aR,12aS,14aR,14bR)-8a-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,4a,5,6,7,9,10,12,12a,14,14a-dodecahydropicene-3,8-dione |
| Prediction Hob | 0.0 |
| Xlogp | 5.5 |
| Molecular Formula | C29H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MIXYQNXUKFPGRJ-FSFQKZQOSA-N |
| Fcsp3 | 0.8620689655172413 |
| Logs | -5.339 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.878 |
| Compound Name | 17beta-Hydroxy-28-norolean-12-ene-3,16-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 440.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 440.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.037141600000002 |
| Inchi | InChI=1S/C29H44O3/c1-24(2)14-15-29(32)19(16-24)18-8-9-21-26(5)12-11-22(30)25(3,4)20(26)10-13-27(21,6)28(18,7)17-23(29)31/h8,19-21,32H,9-17H2,1-7H3/t19-,20-,21+,26-,27+,28+,29+/m0/s1 |
| Smiles | C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC(=O)[C@@]5([C@H]4CC(CC5)(C)C)O)C)C)(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients