N-[[(1S,2S,4R,7E,10S,11R,12R)-10-hydroxy-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]acetamide
PubChem CID: 162992376
Connections displayed (default: 10).
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| Topological Polar Surface Area | 88.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 545.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | N-[[(1S,2S,4R,7E,10S,11R,12R)-10-hydroxy-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]acetamide |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C17H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BJPFXUIOSIBHJD-GBKDTQRMSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -3.865 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.326 |
| Compound Name | N-[[(1S,2S,4R,7E,10S,11R,12R)-10-hydroxy-4,8-dimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-12-yl]methyl]acetamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 323.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 323.173 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 323.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.0973118000000004 |
| Inchi | InChI=1S/C17H25NO5/c1-9-5-4-6-17(3)15(23-17)14-13(12(20)7-9)11(16(21)22-14)8-18-10(2)19/h5,11-15,20H,4,6-8H2,1-3H3,(H,18,19)/b9-5+/t11-,12-,13+,14-,15-,17+/m0/s1 |
| Smiles | C/C/1=C\CC[C@@]2([C@@H](O2)[C@@H]3[C@@H]([C@H](C1)O)[C@@H](C(=O)O3)CNC(=O)C)C |
| Nring | 10.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Michelia Rajaniana (Plant) Rel Props:Source_db:cmaup_ingredients