(-)-19(R)-hydroxy-O-ethylisoeburnamine
PubChem CID: 127030479
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| Compound Synonyms | CHEMBL3782045, (-)-19(R)-hydroxy-O-ethylisoeburnamine |
|---|---|
| Topological Polar Surface Area | 37.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R)-1-[(15S,17S,19R)-17-ethoxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraen-15-yl]ethanol |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C21H28N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GBKQBTZVLYMPAM-BLEKSLEDSA-N |
| Fcsp3 | 0.6190476190476191 |
| Logs | -1.569 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.773 |
| Compound Name | (-)-19(R)-hydroxy-O-ethylisoeburnamine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 340.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 340.215 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 340.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7265954000000003 |
| Inchi | InChI=1S/C21H28N2O2/c1-3-25-18-13-21(14(2)24)10-6-11-22-12-9-16-15-7-4-5-8-17(15)23(18)19(16)20(21)22/h4-5,7-8,14,18,20,24H,3,6,9-13H2,1-2H3/t14-,18+,20+,21-/m1/s1 |
| Smiles | CCO[C@H]1C[C@]2(CCCN3[C@H]2C4=C(CC3)C5=CC=CC=C5N14)[C@@H](C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kopsia Pauciflora (Plant) Rel Props:Source_db:cmaup_ingredients