methyl (11S,12Z)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate
PubChem CID: 5317042
Connections displayed (default: 10).
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| Prediction Swissadme | 1.0 |
|---|---|
| Topological Polar Surface Area | 41.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | AGZMFTKKLPHOMT-LLPDFYADSA-N |
| Fcsp3 | 0.45 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | methyl (11S,12Z)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 322.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.168 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 322.4 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (11S,12Z)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6,9-tetraene-10-carboxylate |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 1.0 |
| Esol | -3.3913296000000006 |
| Inchi | InChI=1S/C20H22N2O2/c1-3-12-11-22-9-8-20-14-6-4-5-7-15(14)21-18(20)17(19(23)24-2)13(12)10-16(20)22/h3-7,13,16,21H,8-11H2,1-2H3/b12-3+/t13-,16?,20?/m0/s1 |
| Smiles | C/C=C/1\CN2CCC34C2C[C@@H]1C(=C3NC5=CC=CC=C45)C(=O)OC |
| Xlogp | 2.4 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C20H22N2O2 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Uncaria Rhynchophylla (Plant) Rel Props:Source_db:cmaup_ingredients