(1R,2S,5S,7S,10S,13S)-7-hydroxy-7-methyl-17-oxa-14-azapentacyclo[12.2.1.02,10.02,13.05,10]heptadecane-3,9-dione
PubChem CID: 60145017
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,2S,5S,7S,10S,13S)-7-hydroxy-7-methyl-17-oxa-14-azapentacyclo[12.2.1.02,10.02,13.05,10]heptadecane-3,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C16H21NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGVQKABRYXBLGW-WUZBVLBZSA-N |
| Fcsp3 | 0.875 |
| Logs | -1.789 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.236 |
| Compound Name | (1R,2S,5S,7S,10S,13S)-7-hydroxy-7-methyl-17-oxa-14-azapentacyclo[12.2.1.02,10.02,13.05,10]heptadecane-3,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 291.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 291.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 291.34 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4195513999999994 |
| Inchi | InChI=1S/C16H21NO4/c1-14(20)7-9-6-11(18)16-10(17-5-3-13(16)21-17)2-4-15(9,16)12(19)8-14/h9-10,13,20H,2-8H2,1H3/t9-,10+,13-,14+,15-,16+/m1/s1 |
| Smiles | C[C@@]1(C[C@H]2CC(=O)[C@@]34[C@@]2(CC[C@@H]3N5CC[C@H]4O5)C(=O)C1)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients