12-Ethoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene
PubChem CID: 100924022
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 589.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 12-ethoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C22H19NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QGCYTEIWJYXCPQ-UHFFFAOYSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -7.907 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.708 |
| Compound Name | 12-Ethoxy-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 377.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 377.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 377.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.280512342857144 |
| Inchi | InChI=1S/C22H19NO5/c1-3-24-19-7-12-6-17-18(27-10-26-17)8-14(12)21-20(19)13-4-5-16-22(28-11-25-16)15(13)9-23(21)2/h4-8H,3,9-11H2,1-2H3 |
| Smiles | CCOC1=CC2=CC3=C(C=C2C4=C1C5=C(CN4C)C6=C(C=C5)OCO6)OCO3 |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients