(14S)-16,17-dimethoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene
PubChem CID: 92170520
Connections displayed (default: 10).
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| Topological Polar Surface Area | 40.2 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 656.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (14S)-16,17-dimethoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C21H18Cl3NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CAGHPRDTHLKFCW-FQEVSTJZSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -6.988 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.06 |
| Compound Name | (14S)-16,17-dimethoxy-14-(trichloromethyl)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(21),2,4(8),9,15(20),16,18-heptaene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 453.03 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 453.03 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 454.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.188476296551724 |
| Inchi | InChI=1S/C21H18Cl3NO4/c1-26-15-4-3-12-7-14-13-9-17-16(28-10-29-17)8-11(13)5-6-25(14)20(21(22,23)24)18(12)19(15)27-2/h3-4,7-9,20H,5-6,10H2,1-2H3/t20-/m0/s1 |
| Smiles | COC1=C(C2=C(C=C1)C=C3C4=CC5=C(C=C4CCN3[C@@H]2C(Cl)(Cl)Cl)OCO5)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artocarpus Incisa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Berberis Oblonga (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Chrysanthemum Myconis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ligularia Nelumbifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Plectranthus Ernstii (Plant) Rel Props:Source_db:cmaup_ingredients