12-hydroxy-N-[(1S,2S,4S,5R,6S,7S,8S)-1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]dodec-2-enamide
PubChem CID: 162898487
Connections displayed (default: 10).
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| Topological Polar Surface Area | 140.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 624.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 12-hydroxy-N-[(1S,2S,4S,5R,6S,7S,8S)-1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]dodec-2-enamide |
| Prediction Hob | 0.0 |
| Xlogp | 0.5 |
| Molecular Formula | C21H33NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLHWNLUVIQKZKV-BRLQAUDHSA-N |
| Fcsp3 | 0.8095238095238095 |
| Logs | -2.678 |
| Rotatable Bond Count | 11.0 |
| Logd | 1.193 |
| Compound Name | 12-hydroxy-N-[(1S,2S,4S,5R,6S,7S,8S)-1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]dodec-2-enamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 411.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 411.226 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 411.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.175569000000001 |
| Inchi | InChI=1S/C21H33NO7/c23-11-9-7-5-3-1-2-4-6-8-10-14(24)22-13-12-21(28)19(27)15(16(13)25)17(26)18-20(21)29-18/h8,10,13,15-18,20,23,25-26,28H,1-7,9,11-12H2,(H,22,24)/t13-,15-,16+,17+,18-,20-,21+/m0/s1 |
| Smiles | C1[C@@H]([C@H]([C@H]2[C@H]([C@H]3[C@@H]([C@@]1(C2=O)O)O3)O)O)NC(=O)C=CCCCCCCCCCO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Juniperus Silicicola (Plant) Rel Props:Source_db:cmaup_ingredients