5,9,17,17-Tetramethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),9,13(18),19-hexaene
PubChem CID: 11347813
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 35.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Inchi Key | VGFRZPFHPPQFQG-UHFFFAOYSA-N |
| Fcsp3 | 0.4761904761904761 |
| Rotatable Bond Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | 5,9,17,17-Tetramethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),9,13(18),19-hexaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 321.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 321.173 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 321.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,9,17,17-tetramethyl-3,8-dioxa-10-azapentacyclo[10.8.0.02,6.07,11.013,18]icosa-1(12),2(6),7(11),9,13(18),19-hexaene |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -6.0136373333333335 |
| Inchi | InChI=1S/C21H23NO2/c1-11-10-23-19-14-7-8-15-13(6-5-9-21(15,3)4)17(14)18-20(16(11)19)24-12(2)22-18/h7-8,11H,5-6,9-10H2,1-4H3 |
| Smiles | CC1COC2=C1C3=C(C4=C2C=CC5=C4CCCC5(C)C)N=C(O3)C |
| Xlogp | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C21H23NO2 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients