[(1S,13R,16S,17R)-17-hydroxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-yl] acetate
PubChem CID: 56928078
Connections displayed (default: 10).
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| Compound Synonyms | C12169 |
|---|---|
| Topological Polar Surface Area | 77.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1S,13R,16S,17R)-17-hydroxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.4 |
| Molecular Formula | C19H23NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DTTIPGMCFAKXCP-UAFONNFLSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -2.827 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.126 |
| Compound Name | [(1S,13R,16S,17R)-17-hydroxy-9-methoxy-5,7-dioxa-12-azapentacyclo[10.5.2.01,13.02,10.04,8]nonadeca-2,4(8),9-trien-16-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 361.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 361.153 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 361.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.935412030769231 |
| Inchi | InChI=1S/C19H23NO6/c1-10(21)26-13-3-4-15-19(18(13)22)5-6-20(15)8-11-12(19)7-14-17(16(11)23-2)25-9-24-14/h7,13,15,18,22H,3-6,8-9H2,1-2H3/t13-,15+,18-,19-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@H]2[C@]3([C@H]1O)CCN2CC4=C(C5=C(C=C34)OCO5)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Juncea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Atriplex Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crinum Macowanii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Crotalaria Crispata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Eupatorium Laevigatum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Haplopappus Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Hesperocyparis Arizonica (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Viburnum Lantana (Plant) Rel Props:Source_db:cmaup_ingredients