Dysolenticin G
PubChem CID: 51042542
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| Compound Synonyms | Dysolenticin G, CHEBI:69003, rel-(5alpha,13alpha,14beta,17alpha)-4,4,14-trimethylpregn-7-ene-3,20-dione, (5R,9R,10R,13S,14S,17R)-17-acetyl-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta(a)phenanthren-3-one, (5R,9R,10R,13S,14S,17R)-17-acetyl-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one, CHEMBL1835385, Q27137348 |
|---|---|
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 701.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (5R,9R,10R,13S,14S,17R)-17-acetyl-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 4.8 |
| Is Pains | False |
| Molecular Formula | C24H36O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZGWAMLWWZPWUEI-DYIMBGGFSA-N |
| Fcsp3 | 0.8333333333333334 |
| Rotatable Bond Count | 1.0 |
| Compound Name | Dysolenticin G |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.272 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 356.272 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 356.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.033810000000001 |
| Inchi | InChI=1S/C24H36O2/c1-15(25)16-9-13-24(6)18-7-8-19-21(2,3)20(26)11-12-22(19,4)17(18)10-14-23(16,24)5/h7,16-17,19H,8-14H2,1-6H3/t16-,17-,19-,22+,23-,24+/m0/s1 |
| Smiles | CC(=O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients