(1R,2R,5S,6R,9S,15S,16S)-6-hydroxy-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one
PubChem CID: 154496059
Connections displayed (default: 10).
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| Topological Polar Surface Area | 59.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1R,2R,5S,6R,9S,15S,16S)-6-hydroxy-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C17H25NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WKNQKPAPFFKRBJ-DPMUJHKHSA-N |
| Fcsp3 | 0.9411764705882352 |
| Logs | -3.911 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.757 |
| Compound Name | (1R,2R,5S,6R,9S,15S,16S)-6-hydroxy-15-methyl-16-propan-2-yl-3,14-dioxa-11-azapentacyclo[7.5.1.12,5.01,11.06,15]hexadecan-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 307.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 307.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 307.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4988180000000004 |
| Inchi | InChI=1S/C17H25NO4/c1-9(2)11-12-14(19)22-13(11)17-15(3)10(4-5-16(12,15)20)8-18(17)6-7-21-17/h9-13,20H,4-8H2,1-3H3/t10-,11+,12-,13-,15+,16-,17+/m1/s1 |
| Smiles | CC(C)[C@H]1[C@@H]2C(=O)O[C@H]1[C@]34[C@@]5([C@]2(CC[C@@H]5CN3CCO4)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Conspersa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dendrobium Nobile (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Gynochthodes Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ligustrum Ovalifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Mespilus Germanica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Mikania Luetzelburgii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Pittosporum Brevicalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Sideritis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Solanum Euacanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Ungernia Victoris (Plant) Rel Props:Source_db:cmaup_ingredients