(1S,12S,20S)-15-methoxy-20-methyl-20-oxido-5,7-dioxa-20-azoniapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-ol
PubChem CID: 102304444
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 66.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 532.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,12S,20S)-15-methoxy-20-methyl-20-oxido-5,7-dioxa-20-azoniapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C19H19NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WKFUCDKSFITCAL-AUSJPIAWSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -0.568 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.039 |
| Compound Name | (1S,12S,20S)-15-methoxy-20-methyl-20-oxido-5,7-dioxa-20-azoniapentacyclo[10.7.1.02,10.04,8.013,18]icosa-2,4(8),9,13,15,17-hexaen-16-ol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 341.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 341.126 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 341.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.669450600000001 |
| Inchi | InChI=1S/C19H19NO5/c1-20(22)14-3-10-5-16(21)17(23-2)7-12(10)15(20)4-11-6-18-19(8-13(11)14)25-9-24-18/h5-8,14-15,21H,3-4,9H2,1-2H3/t14-,15-,20+/m0/s1 |
| Smiles | C[N@+]1([C@H]2CC3=CC(=C(C=C3[C@@H]1CC4=CC5=C(C=C24)OCO5)OC)O)[O-] |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cryptocarya Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients