Kopsiloscine J
PubChem CID: 24770432
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| Compound Synonyms | Kopsiloscine J, CHEMBL256706, 1005004-54-5 |
|---|---|
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 710.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | ethyl (1R,9R,16R,17R,18S,21R)-17-hydroxy-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7,14-tetraene-18-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Molecular Formula | C22H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XETGZIYAYIKTDY-QRGGPHLOSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.808 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.306 |
| Compound Name | Kopsiloscine J |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 366.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.194 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 366.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.823602644444445 |
| Inchi | InChI=1S/C22H26N2O3/c1-2-27-18(26)16-17(25)20-8-5-12-24-13-11-21(19(20)24)14-6-3-4-7-15(14)23-22(16,21)10-9-20/h3-8,16-17,19,23,25H,2,9-13H2,1H3/t16-,17+,19-,20+,21+,22+/m0/s1 |
| Smiles | CCOC(=O)[C@@H]1[C@H]([C@@]23CC[C@]14[C@@]5([C@H]2N(CC5)CC=C3)C6=CC=CC=C6N4)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients