Stigmasta-4,22-diene-3,6-dione
PubChem CID: 91016309
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| Compound Synonyms | Stigmasta-4,22-diene-3,6-dione |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 789.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,6-dione |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C29H44O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XWHBTBBUPBKDBB-ZDQUCUCBSA-N |
| Fcsp3 | 0.7931034482758621 |
| Logs | -4.748 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.853 |
| Compound Name | Stigmasta-4,22-diene-3,6-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.334 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.334 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 424.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.924647800000002 |
| Inchi | InChI=1S/C29H44O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h8-9,16,18-20,22-25H,7,10-15,17H2,1-6H3/t19-,20-,22+,23-,24+,25+,28-,29-/m1/s1 |
| Smiles | CC[C@H](C=C[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)C4=CC(=O)CC[C@]34C)C)C(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemone Coronaria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asplenium Ruprechtii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Astroloma Humifusum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Eugenia Exsucca (Plant) Rel Props:Source_db:cmaup_ingredients