methyl (13Z)-13-(2-hydroxyethylidene)-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
PubChem CID: 5317795
Connections displayed (default: 10).
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| Topological Polar Surface Area | 62.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 657.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl (13Z)-13-(2-hydroxyethylidene)-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C20H22N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ROSYVIVZXGKTLK-WUXMJOGZSA-N |
| Fcsp3 | 0.5 |
| Logs | -1.942 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.637 |
| Compound Name | methyl (13Z)-13-(2-hydroxyethylidene)-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.163 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.2327234000000002 |
| Inchi | InChI=1S/C20H22N2O3/c1-25-19(24)17-13-10-16-18-20(17,14-4-2-3-5-15(14)21-18)7-8-22(16)11-12(13)6-9-23/h2-6,13,16-17,23H,7-11H2,1H3/b12-6+ |
| Smiles | COC(=O)C1C\2CC3C4=NC5=CC=CC=C5C14CCN3C/C2=C\CO |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vinca Erecta (Plant) Rel Props:Source_db:cmaup_ingredients