methyl (1R,9R,10S,11R,12S,13R,19R)-11-acetyloxy-12-ethyl-5-methoxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2(7),3,5-triene-10-carboxylate
PubChem CID: 21586687
Connections displayed (default: 10).
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| Topological Polar Surface Area | 77.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 868.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1R,9R,10S,11R,12S,13R,19R)-11-acetyloxy-12-ethyl-5-methoxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2(7),3,5-triene-10-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C25H32N2O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HYEXIINDBCFMOM-KJHPTJMASA-N |
| Fcsp3 | 0.68 |
| Logs | -4.557 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.376 |
| Compound Name | methyl (1R,9R,10S,11R,12S,13R,19R)-11-acetyloxy-12-ethyl-5-methoxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2(7),3,5-triene-10-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 456.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.226 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 456.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.977787254545457 |
| Inchi | InChI=1S/C25H32N2O6/c1-6-23-18-9-11-27-12-10-24(19(23)27)16-8-7-15(30-4)13-17(16)26(3)20(24)25(33-18,22(29)31-5)21(23)32-14(2)28/h7-8,13,18-21H,6,9-12H2,1-5H3/t18-,19+,20-,21-,23-,24-,25+/m1/s1 |
| Smiles | CC[C@@]12[C@H]3CCN4[C@@H]1[C@]5(CC4)[C@H]([C@@]([C@@H]2OC(=O)C)(O3)C(=O)OC)N(C6=C5C=CC(=C6)OC)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Gigantea (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Andropogon Nardus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Clibadium Pentaneuron (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Croton Californicus (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Croton Sparsiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Culcitium Canescens (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Dendrobium Rotundatum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Eriostemon Fitzgeraldii (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Espeletia Marcana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Malva Crispa (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Neoalsomitra Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Nolina Erumpens (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Petasites Niveus (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Picrorhiza Kurrooa (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Piptolepis Leptospermoides (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Ratibida Latipalearis (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Solanum Toxicarium (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Toxicodendron Succedaneum (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Weddellina Squamulosa (Plant) Rel Props:Source_db:cmaup_ingredients