(1E,7S,12S,13S,16S)-12,16-dihydroxy-13-methoxy-4,7-dimethyl-14-oxa-4-azatricyclo[11.2.1.02,7]hexadec-1-ene-3,8-dione
PubChem CID: 24813208
Connections displayed (default: 10).
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| Topological Polar Surface Area | 96.3 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 602.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1E,7S,12S,13S,16S)-12,16-dihydroxy-13-methoxy-4,7-dimethyl-14-oxa-4-azatricyclo[11.2.1.02,7]hexadec-1-ene-3,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.7 |
| Molecular Formula | C17H25NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZVQQIQCUQVSFRY-HEXURQSRSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -1.141 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.116 |
| Compound Name | (1E,7S,12S,13S,16S)-12,16-dihydroxy-13-methoxy-4,7-dimethyl-14-oxa-4-azatricyclo[11.2.1.02,7]hexadec-1-ene-3,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 339.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 339.168 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 339.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.7820055999999997 |
| Inchi | InChI=1S/C17H25NO6/c1-16-7-8-18(2)15(22)13(16)10-9-24-17(23-3,14(10)21)12(20)6-4-5-11(16)19/h12,14,20-21H,4-9H2,1-3H3/b13-10-/t12-,14-,16+,17-/m0/s1 |
| Smiles | C[C@]\12CCN(C(=O)C1=C/3\CO[C@]([C@H]3O)([C@H](CCCC2=O)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalea Elegans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Euonymus Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Hymenocallis Arenicola (Plant) Rel Props:Source_db:cmaup_ingredients