(5E)-5-[(1S,4S,5R,6S,8S,9S,13R)-9-butyl-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one
PubChem CID: 162859383
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 833.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (5E)-5-[(1S,4S,5R,6S,8S,9S,13R)-9-butyl-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C22H29NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DTVYAHOULQCSMS-AWXODLJESA-N |
| Fcsp3 | 0.7727272727272727 |
| Logs | -5.109 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.958 |
| Compound Name | (5E)-5-[(1S,4S,5R,6S,8S,9S,13R)-9-butyl-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-ylidene]-4-methoxy-3-methylfuran-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 387.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 387.205 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 387.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.811651200000001 |
| Inchi | InChI=1S/C22H29NO5/c1-5-6-8-21-14-7-9-23(21)13-10-15(21)27-22(14)16(13)11(2)18(28-22)19-17(25-4)12(3)20(24)26-19/h11,13-16H,5-10H2,1-4H3/b19-18+/t11-,13-,14+,15-,16+,21-,22+/m0/s1 |
| Smiles | CCCC[C@@]12[C@H]3CCN1[C@H]4C[C@@H]2O[C@]35[C@@H]4[C@@H](/C(=C\6/C(=C(C(=O)O6)C)OC)/O5)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brosimum Acutifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gnidia Polycephala (Plant) Rel Props:Source_db:cmaup_ingredients