(1S,11S,13R,16S,18R)-11-ethoxy-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene
PubChem CID: 15483834
Connections displayed (default: 10).
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| Topological Polar Surface Area | 49.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,11S,13R,16S,18R)-11-ethoxy-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Molecular Formula | C20H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KLPOJDWFOJJRDU-CYZGAOKHSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.858 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.119 |
| Compound Name | (1S,11S,13R,16S,18R)-11-ethoxy-18-methoxy-15-methyl-5,7,12-trioxa-15-azapentacyclo[11.7.0.01,16.02,10.04,8]icosa-2,4(8),9,19-tetraene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 359.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 359.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4019856307692318 |
| Inchi | InChI=1S/C20H25NO5/c1-4-23-19-13-8-15-16(25-11-24-15)9-14(13)20-6-5-12(22-3)7-17(20)21(2)10-18(20)26-19/h5-6,8-9,12,17-19H,4,7,10-11H2,1-3H3/t12-,17-,18-,19-,20-/m0/s1 |
| Smiles | CCO[C@@H]1C2=CC3=C(C=C2[C@@]45C=C[C@@H](C[C@@H]4N(C[C@@H]5O1)C)OC)OCO3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Hirsutiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cinchona Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Clausena Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Crinum Bulbispermum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Datura Wrightii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Elaeocarpus Sphaericus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Helichrysum Asperum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lophopetalum Toxicum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Lupinus Holosericeus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Searsia Leptodictya (Plant) Rel Props:Source_db:cmaup_ingredients