Dysolenticin J
PubChem CID: 56601866
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Dysolenticin J, 1337973-08-6, 3-[(3R,5R,9R,10R,13S,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyrrole-2,5-dione, CHEBI:69008, 3-((3R,5R,9R,10R,13S,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)pyrrole-2,5-dione, CHEMBL1835428, HY-N9005, AKOS040761648, CS-0149540, Q27137353 |
|---|---|
| Topological Polar Surface Area | 66.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 885.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 3-[(3R,5R,9R,10R,13S,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyrrole-2,5-dione |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C26H37NO3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HBDJSKMXFZVHGN-NWGDQWASSA-N |
| Fcsp3 | 0.7692307692307693 |
| Logs | -4.1 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.926 |
| Compound Name | Dysolenticin J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 411.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 411.277 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 411.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.3435332 |
| Inchi | InChI=1S/C26H37NO3/c1-23(2)19-7-6-18-17(24(19,3)11-10-20(23)28)9-13-25(4)16(8-12-26(18,25)5)15-14-21(29)27-22(15)30/h6,14,16-17,19-20,28H,7-13H2,1-5H3,(H,27,29,30)/t16-,17-,19-,20+,24+,25-,26+/m0/s1 |
| Smiles | C[C@]12CC[C@H](C([C@@H]1CC=C3[C@@H]2CC[C@@]4([C@@]3(CC[C@H]4C5=CC(=O)NC5=O)C)C)(C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all