2-(14-methoxy-3,5,16-trioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14-heptaen-12-yl)-N,N-dimethylethanamine
PubChem CID: 15726909
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(14-methoxy-3,5,16-trioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14-heptaen-12-yl)-N,N-dimethylethanamine |
| Prediction Hob | 1.0 |
| Xlogp | 4.0 |
| Molecular Formula | C21H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QWQBCZNSORFDRC-UHFFFAOYSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.803 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.071 |
| Compound Name | 2-(14-methoxy-3,5,16-trioxapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2(6),7,9,11(19),12,14-heptaen-12-yl)-N,N-dimethylethanamine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 351.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 351.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 351.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.704653938461539 |
| Inchi | InChI=1S/C21H21NO4/c1-22(2)7-6-12-8-16(23-3)21-19-14(12)5-4-13-9-17-20(26-11-25-17)15(10-24-21)18(13)19/h4-5,8-9H,6-7,10-11H2,1-3H3 |
| Smiles | CN(C)CCC1=CC(=C2C3=C1C=CC4=CC5=C(C(=C43)CO2)OCO5)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleonema Pulchellum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Tamarix Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients