(+)-Miliusane V
PubChem CID: 11624740
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| Compound Synonyms | (+)-miliusane V, N-((1R,5R,8R,9S)-1-((1E)-2,6-dimethylhepta-1,5-dienyl)-9-hydroxy-3,6-dioxo-2-oxaspiro(4.5)decan-8-yl)acetamide, N-[(1R,5R,8R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide, CHEMBL201503 |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 647.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | N-[(1R,5R,8R,9S)-1-[(1E)-2,6-dimethylhepta-1,5-dienyl]-9-hydroxy-3,6-dioxo-2-oxaspiro[4.5]decan-8-yl]acetamide |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Molecular Formula | C20H29NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IFURIYNUZYASFB-ROJMHPMNSA-N |
| Fcsp3 | 0.65 |
| Logs | -3.794 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.744 |
| Compound Name | (+)-Miliusane V |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 363.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 363.205 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 363.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0108148000000012 |
| Inchi | InChI=1S/C20H29NO5/c1-12(2)6-5-7-13(3)8-18-20(11-19(25)26-18)10-16(23)15(9-17(20)24)21-14(4)22/h6,8,15-16,18,23H,5,7,9-11H2,1-4H3,(H,21,22)/b13-8+/t15-,16+,18-,20+/m1/s1 |
| Smiles | CC(=CCC/C(=C/[C@@H]1[C@@]2(C[C@@H]([C@@H](CC2=O)NC(=O)C)O)CC(=O)O1)/C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Miliusa Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all