Pleiocarpine
PubChem CID: 44326078
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| Compound Synonyms | Pleiocarpine, CHEMBL328281, Q15425258 |
|---|---|
| Topological Polar Surface Area | 59.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | dimethyl (9R,18R,21S)-2,12-diazahexacyclo[14.2.2.19,12.01,9.03,8.016,21]henicosa-3,5,7-triene-2,18-dicarboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C23H28N2O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SQVLFJQJOPEBAA-AUEHJUDRSA-N |
| Fcsp3 | 0.6521739130434783 |
| Logs | -4.846 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.79 |
| Compound Name | Pleiocarpine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 396.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.205 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 396.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9009228482758638 |
| Inchi | InChI=1S/C23H28N2O4/c1-28-18(26)16-14-21-8-5-12-24-13-11-22(19(21)24)15-6-3-4-7-17(15)25(20(27)29-2)23(16,22)10-9-21/h3-4,6-7,16,19H,5,8-14H2,1-2H3/t16-,19-,21?,22+,23?/m0/s1 |
| Smiles | COC(=O)[C@@H]1CC23CCCN4[C@@H]2[C@@]5(C1(CC3)N(C6=CC=CC=C65)C(=O)OC)CC4 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients