5,6-Epoxy-1-hydroxy-6-isopropyl-3,11-dimethyl-3-azatricyclo(6.2.1.04(5,11))undecan-2-one
PubChem CID: 127377
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| Compound Synonyms | EATUO, 99616-00-9, 3-Hydroxydendrobane-2,12-dione, Dendrobane-2,12-dione, 3-hydroxy-, 5,6-Epoxy-1-hydroxy-6-isopropyl-3,11-dimethyl-3-azatricyclo(6.2.1.04(5,11))undecan-2-one, (1S,4R,7S,8R,11R,12S,13S)-4-hydroxy-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione, DTXSID00912593 |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4R,7S,8R,11R,12S,13S)-4-hydroxy-2,12-dimethyl-13-propan-2-yl-10-oxa-2-azatetracyclo[5.4.1.18,11.04,12]tridecane-3,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C16H23NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HYHHBILBXMKCIP-HACVCEMVSA-N |
| Fcsp3 | 0.875 |
| Logs | -3.285 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.898 |
| Compound Name | 5,6-Epoxy-1-hydroxy-6-isopropyl-3,11-dimethyl-3-azatricyclo(6.2.1.04(5,11))undecan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 293.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 293.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 293.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3677506 |
| Inchi | InChI=1S/C16H23NO4/c1-7(2)9-10-8-5-6-16(20)14(19)17(4)12(15(8,16)3)11(9)21-13(10)18/h7-12,20H,5-6H2,1-4H3/t8-,9-,10+,11+,12+,15-,16-/m0/s1 |
| Smiles | CC(C)[C@H]1[C@H]2[C@@H]3CC[C@]4([C@@]3([C@@H]([C@@H]1OC2=O)N(C4=O)C)C)O |
| Nring | 4.0 |
| 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 Mikania Luetzelburgii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pittosporum Brevicalyx (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Sideritis Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Solanum Euacanthum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Ungernia Victoris (Plant) Rel Props:Source_db:cmaup_ingredients