3-Methoxy-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21)-octaen-12-ol
PubChem CID: 101601460
Connections displayed (default: 10).
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| Topological Polar Surface Area | 78.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 577.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methoxy-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21)-octaen-12-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.6 |
| Molecular Formula | C20H15NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRNZUSFZAMIXBD-UHFFFAOYSA-N |
| Fcsp3 | 0.2 |
| Logs | -7.009 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.382 |
| Compound Name | 3-Methoxy-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1,3,8,10,12,14(22),15,17(21)-octaen-12-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 365.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 365.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 365.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.745632718518519 |
| Inchi | InChI=1S/C20H15NO6/c1-23-20-15-9(5-14-19(20)27-8-25-14)4-12(22)16-10-2-3-13-18(26-7-24-13)11(10)6-21-17(15)16/h2-5,21-22H,6-8H2,1H3 |
| Smiles | COC1=C2C(=CC3=CC(=C4C5=C(CNC4=C31)C6=C(C=C5)OCO6)O)OCO2 |
| 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;npass_chem_all