[(1R,13S,16S,17R)-13,17-dihydroxy-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: 70697942
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.5 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 586.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(1R,13S,16S,17R)-13,17-dihydroxy-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 | 0.7 |
| Molecular Formula | C18H21NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZZKVUXHVRNDKPM-RUGDWHBFSA-N |
| Fcsp3 | 0.6111111111111112 |
| Logs | -3.098 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.986 |
| Compound Name | [(1R,13S,16S,17R)-13,17-dihydroxy-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 | 347.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 347.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 347.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4550754000000006 |
| Inchi | InChI=1S/C18H21NO6/c1-10(20)25-13-2-3-18(22)17(16(13)21)4-5-19(18)8-11-6-14-15(7-12(11)17)24-9-23-14/h6-7,13,16,21-22H,2-5,8-9H2,1H3/t13-,16-,17+,18-/m0/s1 |
| Smiles | CC(=O)O[C@H]1CC[C@@]2([C@]3([C@H]1O)CCN2CC4=CC5=C(C=C34)OCO5)O |
| 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 Crotalaria Crispata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Eupatorium Laevigatum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Haplopappus Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Hesperocyparis Arizonica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Viburnum Lantana (Plant) Rel Props:Source_db:cmaup_ingredients