(2R,4R,5E,6R,8S)-5-ethylidene-4-methoxy-9-methyl-3-oxa-1,9-diazapentacyclo[10.6.1.12,6.08,19.013,18]icosa-12(19),13(18),14,16-tetraen-15-ol
PubChem CID: 44584100
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| Compound Synonyms | CHEMBL462937 |
|---|---|
| Topological Polar Surface Area | 46.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 582.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,4R,5E,6R,8S)-5-ethylidene-4-methoxy-9-methyl-3-oxa-1,9-diazapentacyclo[10.6.1.12,6.08,19.013,18]icosa-12(19),13(18),14,16-tetraen-15-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C21H26N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GNHJRZWCDXRDDL-XWXSJHKHSA-N |
| Fcsp3 | 0.5238095238095238 |
| Logs | -2.733 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.193 |
| Compound Name | (2R,4R,5E,6R,8S)-5-ethylidene-4-methoxy-9-methyl-3-oxa-1,9-diazapentacyclo[10.6.1.12,6.08,19.013,18]icosa-12(19),13(18),14,16-tetraen-15-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 354.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.6767438461538466 |
| Inchi | InChI=1S/C21H26N2O3/c1-4-14-12-9-18-20-15(7-8-22(18)2)16-11-13(24)5-6-17(16)23(20)19(10-12)26-21(14)25-3/h4-6,11-12,18-19,21,24H,7-10H2,1-3H3/b14-4+/t12-,18+,19-,21-/m1/s1 |
| Smiles | C/C=C/1\[C@@H]2C[C@H]3C4=C(CCN3C)C5=C(N4[C@@H](C2)O[C@H]1OC)C=CC(=C5)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Strychnos Decussata (Plant) Rel Props:Source_db:cmaup_ingredients