(9R,10E,12S,13S,16S)-9-ethyl-4,12-dihydroxy-3,16,23,25-tetramethyl-13-(2-methylprop-1-enyl)-14-oxa-20-azatetracyclo[19.3.1.05,24.016,22]pentacosa-1(25),2,4,10,17,21,23-heptaene-6,15,19-trione
PubChem CID: 162998776
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (9R,10E,12S,13S,16S)-9-ethyl-4,12-dihydroxy-3,16,23,25-tetramethyl-13-(2-methylprop-1-enyl)-14-oxa-20-azatetracyclo[19.3.1.05,24.016,22]pentacosa-1(25),2,4,10,17,21,23-heptaene-6,15,19-trione |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C33H39NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QBBWCNRGHXCLSU-FQQVEVELSA-N |
| Fcsp3 | 0.4242424242424242 |
| Logs | -4.342 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.462 |
| Compound Name | (9R,10E,12S,13S,16S)-9-ethyl-4,12-dihydroxy-3,16,23,25-tetramethyl-13-(2-methylprop-1-enyl)-14-oxa-20-azatetracyclo[19.3.1.05,24.016,22]pentacosa-1(25),2,4,10,17,21,23-heptaene-6,15,19-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 545.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 545.278 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 545.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.642091200000002 |
| Inchi | InChI=1S/C33H39NO6/c1-8-21-9-11-23(35)25(15-17(2)3)40-32(39)33(7)14-13-26(37)34-30-19(5)22-16-18(4)31(38)28(24(36)12-10-21)27(22)20(6)29(30)33/h9,11,13-16,21,23,25,35,38H,8,10,12H2,1-7H3,(H,34,37)/b11-9+/t21-,23-,25-,33-/m0/s1 |
| Smiles | CC[C@@H]\1CCC(=O)C2=C(C(=CC3=C(C4=C(C(=C32)C)[C@](C=CC(=O)N4)(C(=O)O[C@H]([C@H](/C=C1)O)C=C(C)C)C)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aegiceras Corniculatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ajuga Bracteosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Allium Monspessulanum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Arbutus Menziesii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Artemisia Taurica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Bruguiera Gymnorhiza (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Buchenavia Tetraphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Cinnamosma Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Echiochilon Pauciflorum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Fumaria Kraliki (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Helichrysum Nudifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Hypoxis Nyasica (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Isoberlinia Angolensis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Justicia Trinervia (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Macaranga Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Mirabilis Jalapa (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Otostegia Fruticosa (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Paranephelius Uniflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Petalostemon Purpureum (Plant) Rel Props:Source_db:cmaup_ingredients - 20. Outgoing r'ship
FOUND_INto/from Podocarpus Amarus (Plant) Rel Props:Source_db:cmaup_ingredients - 21. Outgoing r'ship
FOUND_INto/from Rhododendron Aureum (Plant) Rel Props:Source_db:cmaup_ingredients - 22. Outgoing r'ship
FOUND_INto/from Sonneratia Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 23. Outgoing r'ship
FOUND_INto/from Sophora Viciifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 24. Outgoing r'ship
FOUND_INto/from Tephroseris Integrifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 25. Outgoing r'ship
FOUND_INto/from Teucrium Orientale (Plant) Rel Props:Source_db:cmaup_ingredients - 26. Outgoing r'ship
FOUND_INto/from Ulva Prolifera (Plant) Rel Props:Source_db:cmaup_ingredients - 27. Outgoing r'ship
FOUND_INto/from Veltheimia Viridifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 28. Outgoing r'ship
FOUND_INto/from Xylopia Aethiopica (Plant) Rel Props:Source_db:cmaup_ingredients