12-oxo-12-[[(1S,2S,4S,5R,6S,7S,8S)-1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]amino]dodec-10-enoic acid
PubChem CID: 162989669
Connections displayed (default: 10).
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| Topological Polar Surface Area | 157.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 694.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | 12-oxo-12-[[(1S,2S,4S,5R,6S,7S,8S)-1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]amino]dodec-10-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C21H31NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GCOQLRRFBKJAPF-FYOWVHOFSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -2.39 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.498 |
| Compound Name | 12-oxo-12-[[(1S,2S,4S,5R,6S,7S,8S)-1,5,7-trihydroxy-10-oxo-3-oxatricyclo[4.3.1.02,4]decan-8-yl]amino]dodec-10-enoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 425.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 425.205 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 425.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.1488636000000003 |
| Inchi | InChI=1S/C21H31NO8/c23-13(9-7-5-3-1-2-4-6-8-10-14(24)25)22-12-11-21(29)19(28)15(16(12)26)17(27)18-20(21)30-18/h7,9,12,15-18,20,26-27,29H,1-6,8,10-11H2,(H,22,23)(H,24,25)/t12-,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=CCCCCCCCCC(=O)O |
| 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