(5E)-4-methoxy-3-methyl-5-[(1R,9R,10R,11R,12S)-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]furan-2-one
PubChem CID: 163189875
Connections displayed (default: 10).
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| Topological Polar Surface Area | 57.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 698.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (5E)-4-methoxy-3-methyl-5-[(1R,9R,10R,11R,12S)-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]furan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C19H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LXAQGNNSRKLTLE-PPBHGVCISA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -3.375 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.117 |
| Compound Name | (5E)-4-methoxy-3-methyl-5-[(1R,9R,10R,11R,12S)-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.01,11.05,10]pentadecan-13-ylidene]furan-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 347.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 347.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 347.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1375482000000012 |
| Inchi | InChI=1S/C19H25NO5/c1-10-13-14-12-6-4-8-20(14)9-5-7-19(13,24-12)25-16(10)17-15(22-3)11(2)18(21)23-17/h10,12-14H,4-9H2,1-3H3/b17-16+/t10-,12+,13+,14-,19+/m0/s1 |
| Smiles | C[C@H]\1[C@@H]2[C@@H]3[C@H]4CCCN3CCC[C@@]2(O4)O/C1=C/5\C(=C(C(=O)O5)C)OC |
| Nring | 5.0 |
| 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