(1R,12R)-15,16-dimethoxy-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-hexaene
PubChem CID: 11024673
Connections displayed (default: 10).
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| Topological Polar Surface Area | 55.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,12R)-15,16-dimethoxy-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-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H21NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FSMUFRLDCALYEU-BLRYKZMTSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.091 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.368 |
| Compound Name | (1R,12R)-15,16-dimethoxy-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-hexaene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 355.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.142 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 355.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8846564615384627 |
| Inchi | InChI=1S/C20H21NO5/c1-21(22)15-5-12-7-19-20(26-10-25-19)9-14(12)16(21)4-11-6-17(23-2)18(24-3)8-13(11)15/h6-9,15-16H,4-5,10H2,1-3H3/t15-,16-,21?/m1/s1 |
| Smiles | C[N+]1([C@@H]2CC3=CC4=C(C=C3[C@H]1CC5=CC(=C(C=C25)OC)OC)OCO4)[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