Methyl 19-ethyl-19-hydroxy-4,15-diazapentacyclo[13.3.2.03,11.05,10.011,17]icosa-2,5,7,9-tetraene-2-carboxylate
PubChem CID: 5319061
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| Topological Polar Surface Area | 61.8 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 676.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 19-ethyl-19-hydroxy-4,15-diazapentacyclo[13.3.2.03,11.05,10.011,17]icosa-2,5,7,9-tetraene-2-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C22H28N2O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FWFVCPGMSYMZNL-UHFFFAOYSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -3.849 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.13 |
| Compound Name | Methyl 19-ethyl-19-hydroxy-4,15-diazapentacyclo[13.3.2.03,11.05,10.011,17]icosa-2,5,7,9-tetraene-2-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 368.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 368.21 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 368.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.697501844444445 |
| Inchi | InChI=1S/C22H28N2O3/c1-3-21(26)13-24-10-6-9-22-14(12-24)11-16(21)18(20(25)27-2)19(22)23-17-8-5-4-7-15(17)22/h4-5,7-8,14,16,23,26H,3,6,9-13H2,1-2H3 |
| Smiles | CCC1(CN2CCCC34C(C2)CC1C(=C3NC5=CC=CC=C45)C(=O)OC)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients