[(1R,4S,5R,6R,7R,11Z)-4-ethyl-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate
PubChem CID: 162872241
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| Topological Polar Surface Area | 119.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 733.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(1R,4S,5R,6R,7R,11Z)-4-ethyl-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C21H31NO8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BRHFNKAWPNHEJL-IFNHDBSHSA-N |
| Fcsp3 | 0.7142857142857143 |
| Logs | -2.136 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.078 |
| Compound Name | [(1R,4S,5R,6R,7R,11Z)-4-ethyl-7-hydroxy-6,7,14-trimethyl-3,8,17-trioxo-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-en-5-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 425.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 425.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 425.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0044636000000007 |
| Inchi | InChI=1S/C21H31NO8/c1-6-15-18(29-13(3)23)12(2)21(4,27)20(26)28-11-14-7-9-22(5)10-8-16(17(14)24)30-19(15)25/h7,12,15-16,18,27H,6,8-11H2,1-5H3/b14-7-/t12-,15+,16-,18-,21-/m1/s1 |
| Smiles | CC[C@H]1[C@@H]([C@H]([C@@](C(=O)OC/C/2=C/CN(CC[C@H](C2=O)OC1=O)C)(C)O)C)OC(=O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Spinescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Antiaris Toxicaria (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Asclepias Eriocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Lepidium Virginicum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Polygonatum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients