3R/S-Hydroxytabernanthine
PubChem CID: 44566749
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| Compound Synonyms | 3R/S-Hydroxytabernanthine, CHEMBL518328 |
|---|---|
| Topological Polar Surface Area | 48.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,15S,17S,18S)-17-ethyl-6-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-14-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C20H26N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ILKRBNJXPMXUQC-RTNDPOLBSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.845 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.954 |
| Compound Name | 3R/S-Hydroxytabernanthine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 326.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 326.199 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 326.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.151428 |
| Inchi | InChI=1S/C20H26N2O2/c1-3-11-8-12-9-16-18-15(6-7-22(19(11)16)20(12)23)14-5-4-13(24-2)10-17(14)21-18/h4-5,10-12,16,19-21,23H,3,6-9H2,1-2H3/t11-,12-,16-,19-,20?/m0/s1 |
| Smiles | CC[C@H]1C[C@H]2C[C@@H]3[C@H]1N(C2O)CCC4=C3NC5=C4C=CC(=C5)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tabernaemontana Calcarea (Plant) Rel Props:Source_db:cmaup_ingredients