13-Methyl-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaene
PubChem CID: 5319745
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 40.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 516.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 13-methyl-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C19H17NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KHTXSFOJUTYJHN-UHFFFAOYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -4.303 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.815 |
| Compound Name | 13-Methyl-4,6,19,21-tetraoxa-13-azahexacyclo[10.10.1.02,10.03,7.016,23.018,22]tricosa-1(23),2(10),3(7),8,16,18(22)-hexaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 323.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 323.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 323.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.1740576 |
| Inchi | InChI=1S/C19H17NO4/c1-20-5-4-11-7-14-19(24-9-22-14)17-15(11)12(20)6-10-2-3-13-18(16(10)17)23-8-21-13/h2-3,7,12H,4-6,8-9H2,1H3 |
| Smiles | CN1CCC2=CC3=C(C4=C2C1CC5=C4C6=C(C=C5)OCO6)OCO3 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dianella Ensifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lindera Megaphylla (Plant) Rel Props:Source_db:cmaup_ingredients