(1R,4S,5R,6R,7R,11Z)-4-ethyl-5,7-dihydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione
PubChem CID: 162880731
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 632.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4S,5R,6R,7R,11Z)-4-ethyl-5,7-dihydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione |
| Prediction Hob | 1.0 |
| Xlogp | 0.6 |
| Molecular Formula | C19H29NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GUCAZZVOPNEPFJ-YUYDYDLYSA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -1.861 |
| Rotatable Bond Count | 1.0 |
| Logd | -0.585 |
| Compound Name | (1R,4S,5R,6R,7R,11Z)-4-ethyl-5,7-dihydroxy-6,7,14-trimethyl-2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-3,8,17-trione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 383.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 383.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 383.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5104342000000006 |
| Inchi | InChI=1S/C19H29NO7/c1-5-13-15(21)11(2)19(3,25)18(24)26-10-12-6-8-20(4)9-7-14(16(12)22)27-17(13)23/h6,11,13-15,21,25H,5,7-10H2,1-4H3/b12-6-/t11-,13+,14-,15-,19-/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)O |
| 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 Polygonatum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Spiraea Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients