(1S,9S,14S,15S,16S)-4,5,14-trimethoxy-9-oxido-9-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-ol
PubChem CID: 139050822
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| Compound Synonyms | CHEMBL4173815, BDBM50278081 |
|---|---|
| Topological Polar Surface Area | 66.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,9S,14S,15S,16S)-4,5,14-trimethoxy-9-oxido-9-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-ol |
| Prediction Hob | 1.0 |
| Xlogp | 0.1 |
| Molecular Formula | C18H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LDEKCXQWSBDCPD-QTMHVTGLSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -0.412 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.208 |
| Compound Name | (1S,9S,14S,15S,16S)-4,5,14-trimethoxy-9-oxido-9-azoniatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6,12-tetraen-15-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 333.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 333.158 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 333.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.9506808000000007 |
| Inchi | InChI=1S/C18H23NO5/c1-22-13-7-11-9-19(21)5-4-10-6-15(24-3)18(20)16(17(10)19)12(11)8-14(13)23-2/h6-8,15-18,20H,4-5,9H2,1-3H3/t15-,16-,17+,18+,19-/m0/s1 |
| Smiles | CO[C@H]1C=C2CC[N@+]3([C@H]2[C@@H]([C@@H]1O)C4=CC(=C(C=C4C3)OC)OC)[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