[(1S,12S,13R,16S,17S,18R)-3,16-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methanol
PubChem CID: 118715155
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| Compound Synonyms | CHEMBL3338233 |
|---|---|
| Topological Polar Surface Area | 46.4 |
| 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 | 6.0 |
| Iupac Name | [(1S,12S,13R,16S,17S,18R)-3,16-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methanol |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C20H26N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BXYUQBYZSFOVMX-SVUYNKHBSA-N |
| Fcsp3 | 0.6 |
| Logs | -3.089 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.157 |
| Compound Name | [(1S,12S,13R,16S,17S,18R)-3,16-dimethyl-15-oxa-3,20-diazapentacyclo[10.7.1.02,10.04,9.013,18]icosa-2(10),4,6,8-tetraen-17-yl]methanol |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.222028000000001 |
| Inchi | InChI=1S/C20H26N2O2/c1-11-15(9-23)13-7-18-20-14(8-17(21-18)16(13)10-24-11)12-5-3-4-6-19(12)22(20)2/h3-6,11,13,15-18,21,23H,7-10H2,1-2H3/t11-,13-,15-,16+,17-,18-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@@H]2C[C@H]3C4=C(C[C@@H]([C@@H]2CO1)N3)C5=CC=CC=C5N4C)CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients