(1S,4S,5S,6S,9E,11S,14S,15R,16S)-4,5,6-trihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
PubChem CID: 44575566
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| Compound Synonyms | CHEMBL516341 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4S,5S,6S,9E,11S,14S,15R,16S)-4,5,6-trihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C24H37NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PLGNVFSTPJUFKJ-UFWVMRQESA-N |
| Fcsp3 | 0.75 |
| Logs | -3.913 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.61 |
| Compound Name | (1S,4S,5S,6S,9E,11S,14S,15R,16S)-4,5,6-trihydroxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 419.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 419.267 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 419.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.355084400000001 |
| Inchi | InChI=1S/C24H37NO5/c1-12(2)8-17-21-15(5)14(4)10-16-9-13(3)6-7-18(26)22(29)19(27)11-20(28)24(16,21)23(30)25-17/h9-10,12,15-19,21-22,26-27,29H,6-8,11H2,1-5H3,(H,25,30)/b13-9+/t15-,16+,17+,18+,19+,21+,22+,24-/m1/s1 |
| Smiles | C[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C(/CC[C@@H]([C@@H]([C@H](CC3=O)O)O)O)\C)C=C1C)CC(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ericameria Laricifolia (Plant) Rel Props:Source_db:cmaup_ingredients