(1S,9R,14S,15S,16S)-5,14-dimethoxy-9-oxido-9-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-4,15-diol
PubChem CID: 139050820
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| Compound Synonyms | CHEMBL4165897, BDBM50278092 |
|---|---|
| Topological Polar Surface Area | 77.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,9R,14S,15S,16S)-5,14-dimethoxy-9-oxido-9-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-4,15-diol |
| Prediction Hob | 1.0 |
| Xlogp | -0.2 |
| Molecular Formula | C17H21NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XKLMBTDEBMXOAV-QXDIGNSFSA-N |
| Fcsp3 | 0.5294117647058824 |
| Logs | -1.065 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.977 |
| Compound Name | (1S,9R,14S,15S,16S)-5,14-dimethoxy-9-oxido-9-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraene-4,15-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 319.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 319.142 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 319.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7298568782608699 |
| Inchi | InChI=1S/C17H21NO5/c1-22-13-6-10-8-18(21)4-3-9-5-14(23-2)17(20)15(16(9)18)11(10)7-12(13)19/h5-7,14-17,19-20H,3-4,8H2,1-2H3/t14-,15-,16+,17+,18+/m0/s1 |
| Smiles | CO[C@H]1C=C2CC[N@@+]3([C@H]2[C@@H]([C@@H]1O)C4=CC(=C(C=C4C3)OC)O)[O-] |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zephyranthes Carinata (Plant) Rel Props:Source_db:cmaup_ingredients