(1S,15S,16S,19E,20R)-19-ethylidene-16-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-14-one
PubChem CID: 101855146
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| Compound Synonyms | CHEMBL4443866 |
|---|---|
| Topological Polar Surface Area | 65.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 591.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,15S,16S,19E,20R)-19-ethylidene-16-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-14-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C20H22N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ILRJXCUWXJKRSS-IKDNWGDHSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.63 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.702 |
| Compound Name | (1S,15S,16S,19E,20R)-19-ethylidene-16-hydroxy-17-oxa-3,13-diazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-2(10),4,6,8-tetraen-14-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.163 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9668234 |
| Inchi | InChI=1S/C20H22N2O3/c1-2-11-10-25-20(24)17-14(11)9-16-18-13(7-8-22(16)19(17)23)12-5-3-4-6-15(12)21-18/h2-6,14,16-17,20-21,24H,7-10H2,1H3/b11-2-/t14-,16-,17+,20-/m0/s1 |
| Smiles | C/C=C\1/CO[C@@H]([C@@H]2[C@H]1C[C@H]3C4=C(CCN3C2=O)C5=CC=CC=C5N4)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcocephalus Latifolius (Plant) Rel Props:Source_db:cmaup_ingredients