CID 6738085
PubChem CID: 6738085
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| Compound Synonyms | Picrinine, 4684-32-6, Methyl 14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate, 2alpha,5alpha-Epoxy-1,2-dihydroakuammilan-17-oic acid methyl ester, DTXSID30425161, B2703-092765, 2, A,5, A-Epoxy-1,2-dihydroakuammilan-17-oic acid methyl ester |
|---|---|
| Topological Polar Surface Area | 50.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 678.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 14-ethylidene-18-oxa-2,12-diazahexacyclo[9.6.1.19,15.01,9.03,8.012,17]nonadeca-3,5,7-triene-19-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C20H22N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BDXYPHKGNUGUFG-UHFFFAOYSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.756 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.49 |
| Compound Name | CID 6738085 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2815233999999998 |
| Inchi | InChI=1S/C20H22N2O3/c1-3-11-10-22-15-8-12(11)17(18(23)24-2)19-9-16(22)25-20(15,19)21-14-7-5-4-6-13(14)19/h3-7,12,15-17,21H,8-10H2,1-2H3 |
| Smiles | CC=C1CN2C3CC1C(C45C3(NC6=CC=CC=C64)OC2C5)C(=O)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Scholaris (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients