(1S,4S,5S,6S,9E,11S,14S,15R,16S)-4,6-dihydroxy-5-methoxy-9,13,14-trimethyl-16-(2-methylpropyl)-17-azatricyclo[9.7.0.01,15]octadeca-9,12-diene-2,18-dione
PubChem CID: 44575563
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| Compound Synonyms | CHEMBL480485 |
|---|---|
| Topological Polar Surface Area | 95.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 772.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (1S,4S,5S,6S,9E,11S,14S,15R,16S)-4,6-dihydroxy-5-methoxy-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 | 2.1 |
| Molecular Formula | C25H39NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VDFBOYQHOXIVOC-LJICDNDHSA-N |
| Fcsp3 | 0.76 |
| Logs | -4.11 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.78 |
| Compound Name | (1S,4S,5S,6S,9E,11S,14S,15R,16S)-4,6-dihydroxy-5-methoxy-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 | 433.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 433.283 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 433.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.7099518000000016 |
| Inchi | InChI=1S/C25H39NO5/c1-13(2)9-18-22-16(5)15(4)11-17-10-14(3)7-8-19(27)23(31-6)20(28)12-21(29)25(17,22)24(30)26-18/h10-11,13,16-20,22-23,27-28H,7-9,12H2,1-6H3,(H,26,30)/b14-10+/t16-,17+,18+,19+,20+,22+,23+,25-/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)OC)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