[(1R,13R,15R,18S)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate
PubChem CID: 145967039
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| Compound Synonyms | CHEMBL4208675 |
|---|---|
| Topological Polar Surface Area | 66.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,13R,15R,18S)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Molecular Formula | C20H23NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DZXAUWNEDZVVNU-XZVYQEECSA-N |
| Fcsp3 | 0.55 |
| Logs | -2.927 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.152 |
| Compound Name | [(1R,13R,15R,18S)-9,15-dimethoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9,16-tetraen-18-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 373.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 373.153 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 373.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1958554444444456 |
| Inchi | InChI=1S/C20H23NO6/c1-11(22)27-17-9-21-8-13-14(7-15-19(18(13)24-3)26-10-25-15)20(17)5-4-12(23-2)6-16(20)21/h4-5,7,12,16-17H,6,8-10H2,1-3H3/t12-,16+,17+,20+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1CN2CC3=C(C4=C(C=C3[C@]15[C@H]2C[C@H](C=C5)OC)OCO4)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alternanthera Philoxeroides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Psorothamnus Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Source_db:cmaup_ingredients