(1E,5R,9S,10S,13S)-4-ethyl-9,13-dihydroxy-10-methoxy-5-methyl-11-oxa-4-azatricyclo[8.2.1.02,5]tridec-1-en-3-one
PubChem CID: 24813210
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| Compound Synonyms | CHEMBL2287015, (1E,5R,9S,10S,13S)-4-ethyl-9,13-dihydroxy-10-methoxy-5-methyl-11-oxa-4-azatricyclo[8.2.1.02,5]tridec-1-en-3-one |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1E,5R,9S,10S,13S)-4-ethyl-9,13-dihydroxy-10-methoxy-5-methyl-11-oxa-4-azatricyclo[8.2.1.02,5]tridec-1-en-3-one |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | -1.4 |
| Is Pains | False |
| Molecular Formula | C15H23NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RQRYYNCRMSFECR-VKKPVAOGSA-N |
| Fcsp3 | 0.8 |
| Rotatable Bond Count | 2.0 |
| Compound Name | (1E,5R,9S,10S,13S)-4-ethyl-9,13-dihydroxy-10-methoxy-5-methyl-11-oxa-4-azatricyclo[8.2.1.02,5]tridec-1-en-3-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 297.158 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 297.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 297.35 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.6758762000000001 |
| Inchi | InChI=1S/C15H23NO5/c1-4-16-13(19)11-9-8-21-15(20-3,12(9)18)10(17)6-5-7-14(11,16)2/h10,12,17-18H,4-8H2,1-3H3/b11-9-/t10-,12-,14+,15-/m0/s1 |
| Smiles | CCN1C(=O)/C/2=C/3\CO[C@]([C@H]3O)([C@H](CCC[C@]21C)O)OC |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euonymus Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hymenocallis Arenicola (Plant) Rel Props:Source_db:cmaup_ingredients